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CHEMDIV-ZINC00167670

 MMsINC code: MMs00835148
Type: Neutral
Formula: C12H13N6+
SMILES:   [nH+]1ccn(c1)-c1nnc(-n2nc(cc2C)C)cc1
InChI:   InChI=1/C12H12N6/c1-9-7-10(2)18(16-9)12-4-3-11(14-15-12)17-6-5-13-8-17/h3-8H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.278 g/mol  logS: -1.82047  SlogP: 0.88394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00682923  Sterimol/B1: 2.12866  Sterimol/B2: 2.37419  Sterimol/B3: 2.38151
  Sterimol/B4: 6.501  Sterimol/L: 15.725 
 
 Surface and Volume Properties
  Accessible surface: 477.236  Positive charged surface: 344.672  Negative charged surface: 132.564  Volume: 233.5
  Hydrophobic surface: 312.11  Hydrophilic surface: 165.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00835149
CHEMDIV-ZINC00167670