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ASINEX-ZINC00117849

 MMsINC code: MMs00077713
Type: Neutral
Formula: C13H17N6+
SMILES:   [NH2+]=C(Nc1nc(ccc1)C)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C13H16N6/c1-8-5-4-6-11(15-8)18-12(14)19-13-16-9(2)7-10(3)17-13/h4-7H,1-3H3,(H3,14,15,16,17,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-95.7841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.321 g/mol  logS: -2.92631  SlogP: 0.43596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00935957  Sterimol/B1: 2.37197  Sterimol/B2: 2.3883  Sterimol/B3: 3.26266
  Sterimol/B4: 6.13792  Sterimol/L: 15.209 
 
 Surface and Volume Properties
  Accessible surface: 505.533  Positive charged surface: 342.103  Negative charged surface: 163.43  Volume: 257.5
  Hydrophobic surface: 386.51  Hydrophilic surface: 119.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00077714
ASINEX-ZINC00117849