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PUBCHEM-ZINC04773429

 MMsINC code: MMs03168999
Type: Neutral
Formula: C12H12N6
SMILES:   [nH]1c2ncnc(N)c2nc1-c1cc(ccc1)CN
InChI:   InChI=1/C12H12N6/c13-5-7-2-1-3-8(4-7)11-17-9-10(14)15-6-16-12(9)18-11/h1-4,6H,5,13H2,(H3,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.27 g/mol  logS: -3.85466  SlogP: 1.3272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176883  Sterimol/B1: 2.33747  Sterimol/B2: 2.47492  Sterimol/B3: 3.04647
  Sterimol/B4: 6.73128  Sterimol/L: 13.8816 
 
 Surface and Volume Properties
  Accessible surface: 462.35  Positive charged surface: 335.271  Negative charged surface: 127.079  Volume: 224.125
  Hydrophobic surface: 216.996  Hydrophilic surface: 245.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03169000
PUBCHEM-ZINC04773429