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ASINEX-ZINC04043674

 MMsINC code: MMs00298101
Type: Neutral
Formula: C14H12N4O2
SMILES:   O=[N+]([O-])c1c(n[nH]c1Nc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C14H12N4O2/c1-9-13(18(19)20)14(17-16-9)15-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.276 g/mol  logS: -4.734  SlogP: 3.52312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361447  Sterimol/B1: 2.37947  Sterimol/B2: 4.3087  Sterimol/B3: 4.89386
  Sterimol/B4: 4.92523  Sterimol/L: 14.1257 
 
 Surface and Volume Properties
  Accessible surface: 475.614  Positive charged surface: 220.882  Negative charged surface: 244.443  Volume: 244.625
  Hydrophobic surface: 351.224  Hydrophilic surface: 124.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.