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ASINEX-ZINC00225649

 MMsINC code: MMs00094254
Type: Neutral
Formula: C15H13N3O2
SMILES:   O=[N+]([O-])c1nc(n(c1)Cc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C15H13N3O2/c1-11-16-15(18(19)20)10-17(11)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,10H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.288 g/mol  logS: -4.62267  SlogP: 3.56762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135232  Sterimol/B1: 2.86387  Sterimol/B2: 3.54072  Sterimol/B3: 3.88193
  Sterimol/B4: 7.72656  Sterimol/L: 12.2706 
 
 Surface and Volume Properties
  Accessible surface: 469.622  Positive charged surface: 222.599  Negative charged surface: 238.026  Volume: 249.25
  Hydrophobic surface: 330.235  Hydrophilic surface: 139.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.