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ASINEX-ZINC00107659

 MMsINC code: MMs00076124
Type: Neutral
Formula: C14H18N5+
SMILES:   [NH2+]=C(Nc1cc(ccc1)C)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C14H17N5/c1-9-5-4-6-12(7-9)18-13(15)19-14-16-10(2)8-11(3)17-14/h4-8H,1-3H3,(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)=-62.5565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.333 g/mol  logS: -4.03372  SlogP: 1.04096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354184  Sterimol/B1: 2.19497  Sterimol/B2: 3.26721  Sterimol/B3: 3.75551
  Sterimol/B4: 6.2697  Sterimol/L: 15.4908 
 
 Surface and Volume Properties
  Accessible surface: 517.075  Positive charged surface: 348.355  Negative charged surface: 168.72  Volume: 262.75
  Hydrophobic surface: 400.947  Hydrophilic surface: 116.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00076125
ASINEX-ZINC00107659