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PUBCHEM-ZINC04773470

 MMsINC code: MMs03169006
Type: Ionized
Formula: C12H13N6+
SMILES:   [NH3+]Cc1ccc(cc1)-c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C12H12N6/c13-5-7-1-3-8(4-2-7)11-17-9-10(14)15-6-16-12(9)18-11/h1-4,6H,5,13H2,(H3,14,15,16,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.278 g/mol  logS: -3.83027  SlogP: 0.6104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214981  Sterimol/B1: 2.55112  Sterimol/B2: 2.84478  Sterimol/B3: 3.00224
  Sterimol/B4: 5.12599  Sterimol/L: 15.2598 
 
 Surface and Volume Properties
  Accessible surface: 466.196  Positive charged surface: 350.877  Negative charged surface: 115.319  Volume: 228.5
  Hydrophobic surface: 210.314  Hydrophilic surface: 255.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs03169005
PUBCHEM-ZINC04773470