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IBS-ZINC05267519

 MMsINC code: MMs01935801
Type: Neutral
Formula: C19H20N4O3
SMILES:   O(C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NN
InChI:   InChI=1/C19H20N4O3/c1-26-14-8-6-12(7-9-14)18(24)22-17(19(25)23-20)10-13-11-21-16-5-3-2-4-15(13)16/h2-9,11,17,21H,10,20H2,1H3,(H,22,24)(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -3.95915  SlogP: 1.50747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116188  Sterimol/B1: 3.13984  Sterimol/B2: 5.11186  Sterimol/B3: 5.14038
  Sterimol/B4: 8.12893  Sterimol/L: 16.409 
 
 Surface and Volume Properties
  Accessible surface: 617.165  Positive charged surface: 381.147  Negative charged surface: 232.458  Volume: 334.375
  Hydrophobic surface: 419.632  Hydrophilic surface: 197.533
 
 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.