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ASINEX-ZINC00794561

 MMsINC code: MMs00166345
Type: Neutral
Formula: C15H13N3O2
SMILES:   O=[N+]([O-])c1n(Cc2cc3c(cc2)cccc3)c(nc1)C
InChI:   InChI=1/C15H13N3O2/c1-11-16-9-15(18(19)20)17(11)10-12-6-7-13-4-2-3-5-14(13)8-12/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1471 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: 0.0955765  Sterimol/B1: 2.28207  Sterimol/B2: 3.49088  Sterimol/B3: 3.61115
  Sterimol/B4: 7.46383  Sterimol/L: 13.0405 
 
 Surface and Volume Properties
  Accessible surface: 466.649  Positive charged surface: 240.492  Negative charged surface: 215.646  Volume: 250.875
  Hydrophobic surface: 374.273  Hydrophilic surface: 92.376
 
 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.