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ASINEX-ZINC00234928

 MMsINC code: MMs00095490
Type: Ionized
Formula: C12H11N4O2-
SMILES:   O=C([O-])c1ccccc1Nc1nc(nc(c1)C)N
InChI:   InChI=1/C12H12N4O2/c1-7-6-10(16-12(13)14-7)15-9-5-3-2-4-8(9)11(17)18/h2-6H,1H3,(H,17,18)(H3,13,14,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.89739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.246 g/mol  logS: -3.08518  SlogP: 0.47432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101558  Sterimol/B1: 2.1951  Sterimol/B2: 2.48362  Sterimol/B3: 5.39267
  Sterimol/B4: 6.58774  Sterimol/L: 13.2073 
 
 Surface and Volume Properties
  Accessible surface: 452.676  Positive charged surface: 257.661  Negative charged surface: 195.016  Volume: 223
  Hydrophobic surface: 256.016  Hydrophilic surface: 196.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00095489
ASINEX-ZINC00234928