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PUBCHEM-ZINC06188128

 MMsINC code: MMs03589351
Type: Neutral
Formula: C9H12N6
SMILES:   [nH]1ncc2c1ncnc2N1CCNCC1
InChI:   InChI=1/C9H12N6/c1-3-15(4-2-10-1)9-7-5-13-14-8(7)11-6-12-9/h5-6,10H,1-4H2,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=100.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.237 g/mol  logS: -1.48941  SlogP: -0.2375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616644  Sterimol/B1: 2.29308  Sterimol/B2: 2.53973  Sterimol/B3: 3.57665
  Sterimol/B4: 6.5023  Sterimol/L: 11.7455 
 
 Surface and Volume Properties
  Accessible surface: 382.931  Positive charged surface: 321.713  Negative charged surface: 56.759  Volume: 188.625
  Hydrophobic surface: 215.3  Hydrophilic surface: 167.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03589352
PUBCHEM-ZINC06188128