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IBS-ZINC06669486

 MMsINC code: MMs01964836
Type: Neutral
Formula: C19H15N5O3
SMILES:   o1c(nnc1NC(=O)C1=NN(C(=O)CC1)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H15N5O3/c25-16-12-11-15(23-24(16)14-9-5-2-6-10-14)17(26)20-19-22-21-18(27-19)13-7-3-1-4-8-13/h1-10H,11-12H2,(H,20,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.361 g/mol  logS: -6.4969  SlogP: 2.8581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175798  Sterimol/B1: 3.13202  Sterimol/B2: 3.20548  Sterimol/B3: 4.5099
  Sterimol/B4: 6.70843  Sterimol/L: 18.3451 
 
 Surface and Volume Properties
  Accessible surface: 621.058  Positive charged surface: 344.511  Negative charged surface: 276.546  Volume: 326.5
  Hydrophobic surface: 461.825  Hydrophilic surface: 159.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.