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PUBCHEM-ZINC00386940

 MMsINC code: MMs02670508
Type: Ionized
Formula: C13H16N3+
SMILES:   [NH+]1(CCC=CC1)Cc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C13H15N3/c1-4-8-16(9-5-1)10-13-14-11-6-2-3-7-12(11)15-13/h1-4,6-7H,5,8-10H2,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.292 g/mol  logS: -2.02004  SlogP: 1.1741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787139  Sterimol/B1: 3.32293  Sterimol/B2: 3.52975  Sterimol/B3: 3.76751
  Sterimol/B4: 4.10067  Sterimol/L: 14.0984 
 
 Surface and Volume Properties
  Accessible surface: 444.912  Positive charged surface: 312.357  Negative charged surface: 132.556  Volume: 224.75
  Hydrophobic surface: 353.522  Hydrophilic surface: 91.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02670507
PUBCHEM-ZINC00386940