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ASINEX-ZINC00478349

 MMsINC code: MMs00136797
Type: Ionized
Formula: C12H17N4O+
SMILES:   O1CC[NH+](CC1)Cc1[nH]c2c(n1)cc(N)cc2
InChI:   InChI=1/C12H16N4O/c13-9-1-2-10-11(7-9)15-12(14-10)8-16-3-5-17-6-4-16/h1-2,7H,3-6,8,13H2,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.295 g/mol  logS: -1.49582  SlogP: -0.1734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752829  Sterimol/B1: 3.6125  Sterimol/B2: 3.62603  Sterimol/B3: 3.84328
  Sterimol/B4: 4.60997  Sterimol/L: 13.8856 
 
 Surface and Volume Properties
  Accessible surface: 464.453  Positive charged surface: 371.525  Negative charged surface: 92.9275  Volume: 229.625
  Hydrophobic surface: 331.264  Hydrophilic surface: 133.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00136796
ASINEX-ZINC00478349