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IBS-ZINC00507904

 MMsINC code: MMs01743015
Type: Neutral
Formula: C13H11N3O
SMILES:   O=C1Nc2[nH]nc(c2C(=C1)C)-c1ccccc1
InChI:   InChI=1/C13H11N3O/c1-8-7-10(17)14-13-11(8)12(15-16-13)9-5-3-2-4-6-9/h2-7H,1H3,(H2,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.251 g/mol  logS: -3.68807  SlogP: 2.4321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609792  Sterimol/B1: 2.39549  Sterimol/B2: 2.46333  Sterimol/B3: 3.35598
  Sterimol/B4: 6.52734  Sterimol/L: 13.2006 
 
 Surface and Volume Properties
  Accessible surface: 414.482  Positive charged surface: 224.048  Negative charged surface: 190.434  Volume: 211.375
  Hydrophobic surface: 275.064  Hydrophilic surface: 139.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.