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IBS-ZINC06659127

 MMsINC code: MMs01959886
Type: Neutral
Formula: C19H17N5O3
SMILES:   O=C1N(C(CC)C(=O)Nc2[nH]c3c(n2)cccc3)C(=O)Nc2c1cccc2
InChI:   InChI=1/C19H17N5O3/c1-2-15(16(25)23-18-20-13-9-5-6-10-14(13)21-18)24-17(26)11-7-3-4-8-12(11)22-19(24)27/h3-10,15H,2H2,1H3,(H,22,27)(H2,20,21,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.377 g/mol  logS: -5.37876  SlogP: 2.9679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609877  Sterimol/B1: 2.29302  Sterimol/B2: 3.16769  Sterimol/B3: 4.59521
  Sterimol/B4: 7.95438  Sterimol/L: 17.9504 
 
 Surface and Volume Properties
  Accessible surface: 594.73  Positive charged surface: 341.982  Negative charged surface: 252.748  Volume: 326.125
  Hydrophobic surface: 416.285  Hydrophilic surface: 178.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.