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CHEMDIV-ZINC00188651

 MMsINC code: MMs00837046
Type: Neutral
Formula: C18H13N3O
SMILES:   o1c2ncnc(N)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H13N3O/c19-17-15-14(12-7-3-1-4-8-12)16(13-9-5-2-6-10-13)22-18(15)21-11-20-17/h1-11H,(H2,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.322 g/mol  logS: -7.35127  SlogP: 4.139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118624  Sterimol/B1: 2.53498  Sterimol/B2: 3.38266  Sterimol/B3: 3.63338
  Sterimol/B4: 8.78573  Sterimol/L: 13.3959 
 
 Surface and Volume Properties
  Accessible surface: 502.25  Positive charged surface: 314.144  Negative charged surface: 183.388  Volume: 276.125
  Hydrophobic surface: 355.91  Hydrophilic surface: 146.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.