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ASINEX-ZINC00273238

 MMsINC code: MMs00105184
Type: Neutral
Formula: C13H17N6+
SMILES:   [NH2+]=C(Nc1ccc(N)cc1)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C13H16N6/c1-8-7-9(2)17-13(16-8)19-12(15)18-11-5-3-10(14)4-6-11/h3-7H,14H2,1-2H3,(H3,15,16,17,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-62.2021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.321 g/mol  logS: -3.28068  SlogP: 0.31474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231625  Sterimol/B1: 2.03112  Sterimol/B2: 2.5883  Sterimol/B3: 2.82904
  Sterimol/B4: 7.9201  Sterimol/L: 15.8586 
 
 Surface and Volume Properties
  Accessible surface: 504.577  Positive charged surface: 355.399  Negative charged surface: 149.178  Volume: 257.375
  Hydrophobic surface: 324.222  Hydrophilic surface: 180.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00105185
ASINEX-ZINC00273238