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ASINEX-ZINC00291851

 MMsINC code: MMs00110908
Type: Neutral
Formula: C12H7N5O2
SMILES:   o1nc2c(n1)cccc2Nc1c2nonc2ccc1
InChI:   InChI=1/C12H7N5O2/c1-3-7(11-9(5-1)14-18-16-11)13-8-4-2-6-10-12(8)17-19-15-10/h1-6,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.221 g/mol  logS: -3.9145  SlogP: 2.5026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053537  Sterimol/B1: 2.14779  Sterimol/B2: 2.48516  Sterimol/B3: 3.62859
  Sterimol/B4: 5.80755  Sterimol/L: 13.0147 
 
 Surface and Volume Properties
  Accessible surface: 419.714  Positive charged surface: 218.857  Negative charged surface: 200.857  Volume: 208
  Hydrophobic surface: 206.515  Hydrophilic surface: 213.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.