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ASINEX-ZINC04217822

 MMsINC code: MMs00318753
Type: Tautomer
Formula: C9H10N4
SMILES:   [nH]1nnnc1-c1ccc(cc1)CC
InChI:   InChI=1/C9H10N4/c1-2-7-3-5-8(6-4-7)9-10-12-13-11-9/h3-6H,2H2,1H3,(H,10,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.207 g/mol  logS: -3.01026  SlogP: 1.42907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458928  Sterimol/B1: 2.04235  Sterimol/B2: 3.41973  Sterimol/B3: 3.50967
  Sterimol/B4: 3.83259  Sterimol/L: 13.0188 
 
 Surface and Volume Properties
  Accessible surface: 370.263  Positive charged surface: 189.505  Negative charged surface: 146.933  Volume: 169.5
  Hydrophobic surface: 268.279  Hydrophilic surface: 101.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00318752
ASINEX-ZINC04217822