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PUBCHEM-ZINC02621397

MMsINC code: MMs02907726

Type: Neutral
Formula: C16H15N3O2
SMILES:   O(C)c1ccccc1CC(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H15N3O2/c1-21-14-9-5-2-6-11(14)10-15(20)19-16-17-12-7-3-4-8-13(12)18-16/h2-9H,10H2,1H3,(H2,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.4297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -4.48816  SlogP: 2.75267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111122  Sterimol/B1: 2.15691  Sterimol/B2: 2.67383  Sterimol/B3: 4.93955
  Sterimol/B4: 6.96514  Sterimol/L: 15.914 
 
 Surface and Volume Properties
  Accessible surface: 534.639  Positive charged surface: 350.756  Negative charged surface: 183.883  Volume: 271.5
  Hydrophobic surface: 436.473  Hydrophilic surface: 98.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.