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ASINEX-ZINC00186853

 MMsINC code: MMs00087777
Type: Ionized
Formula: C13H19N4+
SMILES:   [NH+]1(CCCC1)CCn1c2c(nc1N)cccc2
InChI:   InChI=1/C13H18N4/c14-13-15-11-5-1-2-6-12(11)17(13)10-9-16-7-3-4-8-16/h1-2,5-6H,3-4,7-10H2,(H2,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.323 g/mol  logS: -2.44709  SlogP: 0.5636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621328  Sterimol/B1: 3.15992  Sterimol/B2: 3.33717  Sterimol/B3: 3.54403
  Sterimol/B4: 6.37277  Sterimol/L: 14.2053 
 
 Surface and Volume Properties
  Accessible surface: 468.692  Positive charged surface: 345.536  Negative charged surface: 123.157  Volume: 243.125
  Hydrophobic surface: 349.329  Hydrophilic surface: 119.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00087775
ASINEX-ZINC00186853