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ENAMINE-ZINC03327253

 MMsINC code: MMs01374183
Type: Ionized
Formula: C13H19N4+
SMILES:   [NH+]1(CCNCC1)Cc1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C13H18N4/c1-11-12(10-16-8-5-14-6-9-16)17-7-3-2-4-13(17)15-11/h2-4,7,14H,5-6,8-10H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=49.6122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.323 g/mol  logS: -0.84487  SlogP: -0.05648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138114  Sterimol/B1: 2.28204  Sterimol/B2: 3.47589  Sterimol/B3: 3.63862
  Sterimol/B4: 7.69048  Sterimol/L: 13.1847 
 
 Surface and Volume Properties
  Accessible surface: 459.756  Positive charged surface: 337.494  Negative charged surface: 122.262  Volume: 242.75
  Hydrophobic surface: 394.451  Hydrophilic surface: 65.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01374181
ENAMINE-ZINC03327253