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CHEMDIV-ZINC00553949

 MMsINC code: MMs00855271
Type: Neutral
Formula: C17H12N4O2
SMILES:   Oc1cc(ccc1)C=1NC(=O)c2c(n(nc2)-c2ccccc2)N=1
InChI:   InChI=1/C17H12N4O2/c22-13-8-4-5-11(9-13)15-19-16-14(17(23)20-15)10-18-21(16)12-6-2-1-3-7-12/h1-10,22H,(H,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.309 g/mol  logS: -4.06257  SlogP: 2.3996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223243  Sterimol/B1: 2.76303  Sterimol/B2: 2.76607  Sterimol/B3: 2.80281
  Sterimol/B4: 8.73233  Sterimol/L: 14.5362 
 
 Surface and Volume Properties
  Accessible surface: 524.431  Positive charged surface: 279.251  Negative charged surface: 245.18  Volume: 276.5
  Hydrophobic surface: 383.158  Hydrophilic surface: 141.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.