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IBS-ZINC05427596

 MMsINC code: MMs01946646
Type: Neutral
Formula: C22H19N5O3
SMILES:   O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C/1\NNC(C\1)c1c2c([nH]c1)cc
cc2
InChI:   InChI=1/C22H19N5O3/c28-20-19(21(29)27(22(30)24-20)12-13-6-2-1-3-7-13)18-10-17(25-26-18)15-11-23-16-9-5-4-8-14(15)16/h1-9,11,17,23,25-26H,10,12H2,(H,24,28,30)/b19-18-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.426 g/mol  logS: -4.14188  SlogP: 2.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602228  Sterimol/B1: 2.4361  Sterimol/B2: 3.00863  Sterimol/B3: 5.27681
  Sterimol/B4: 6.71216  Sterimol/L: 18.7279 
 
 Surface and Volume Properties
  Accessible surface: 644.219  Positive charged surface: 382.087  Negative charged surface: 258.092  Volume: 364.5
  Hydrophobic surface: 426.929  Hydrophilic surface: 217.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.