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ASINEX-ZINC04015607

 MMsINC code: MMs00296525
Type: Neutral
Formula: C11H12N4O2
SMILES:   O=[N+]([O-])c1c(n[nH]c1Nc1cc(ccc1)C)C
InChI:   InChI=1/C11H12N4O2/c1-7-4-3-5-9(6-7)12-11-10(15(16)17)8(2)13-14-11/h3-6H,1-2H3,(H2,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.243 g/mol  logS: -3.33004  SlogP: 2.67834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389458  Sterimol/B1: 2.56414  Sterimol/B2: 3.53867  Sterimol/B3: 4.08974
  Sterimol/B4: 5.38185  Sterimol/L: 13.9401 
 
 Surface and Volume Properties
  Accessible surface: 445.219  Positive charged surface: 223.013  Negative charged surface: 222.206  Volume: 211.875
  Hydrophobic surface: 311.891  Hydrophilic surface: 133.328
 
 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.