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CHEMBRIDGE-ZINC00860122

MMsINC code: MMs00645290

Type: Neutral
Formula: C20H13N3O3
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(=O)Nc1ncccc1)c1ccccc1
InChI:   InChI=1/C20H13N3O3/c24-18(22-17-8-4-5-11-21-17)13-9-10-15-16(12-13)20(26)23(19(15)25)14-6-2-1-3-7-14/h1-12H,(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.2896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.342 g/mol  logS: -4.7817  SlogP: 3.1345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000251788  Sterimol/B1: 2.16853  Sterimol/B2: 2.23924  Sterimol/B3: 3.74408
  Sterimol/B4: 5.16286  Sterimol/L: 20.0485 
 
 Surface and Volume Properties
  Accessible surface: 577.885  Positive charged surface: 315.227  Negative charged surface: 262.657  Volume: 311.75
  Hydrophobic surface: 453.689  Hydrophilic surface: 124.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.