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ASINEX-ZINC00310673

 MMsINC code: MMs00116018
Type: Tautomer
Formula: C13H12N4
SMILES:   [nH]1c2c(nc1-c1cc(N)ccc1N)cccc2
InChI:   InChI=1/C13H12N4/c14-8-5-6-10(15)9(7-8)13-16-11-3-1-2-4-12(11)17-13/h1-7H,14-15H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.267 g/mol  logS: -3.932  SlogP: 2.3943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000760656  Sterimol/B1: 2.1533  Sterimol/B2: 2.25093  Sterimol/B3: 3.26745
  Sterimol/B4: 5.68259  Sterimol/L: 13.7522 
 
 Surface and Volume Properties
  Accessible surface: 439.358  Positive charged surface: 278.024  Negative charged surface: 161.334  Volume: 216.125
  Hydrophobic surface: 302.599  Hydrophilic surface: 136.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00116017
ASINEX-ZINC00310673