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CHEMBLOCK-ZINC00052962

 MMsINC code: MMs00490039
Type: Neutral
Formula: C9H13N4+
SMILES:   [nH+]1c2c(n(N)c1N(C)C)cccc2
InChI:   InChI=1/C9H12N4/c1-12(2)9-11-7-5-3-4-6-8(7)13(9)10/h3-6H,10H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=46.9486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.231 g/mol  logS: -2.28927  SlogP: 0.2352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328112  Sterimol/B1: 2.34042  Sterimol/B2: 2.78572  Sterimol/B3: 2.85141
  Sterimol/B4: 5.60471  Sterimol/L: 11.5659 
 
 Surface and Volume Properties
  Accessible surface: 377.782  Positive charged surface: 298.405  Negative charged surface: 79.3771  Volume: 180.25
  Hydrophobic surface: 292.368  Hydrophilic surface: 85.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00490040
CHEMBLOCK-ZINC00052962