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PUBCHEM-ZINC02387191

 MMsINC code: MMs02886642
Type: Ionized
Formula: C11H15N2O+
SMILES:   O=C(C1CC[NH+](C1)C)c1cccnc1
InChI:   InChI=1/C11H14N2O/c1-13-6-4-10(8-13)11(14)9-3-2-5-12-7-9/h2-3,5,7,10H,4,6,8H2,1H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.254 g/mol  logS: -0.41224  SlogP: -0.2011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854302  Sterimol/B1: 2.88679  Sterimol/B2: 3.15868  Sterimol/B3: 3.60274
  Sterimol/B4: 4.74069  Sterimol/L: 13.1041 
 
 Surface and Volume Properties
  Accessible surface: 401.263  Positive charged surface: 325.425  Negative charged surface: 75.8381  Volume: 198.875
  Hydrophobic surface: 319.424  Hydrophilic surface: 81.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02886641
PUBCHEM-ZINC02387191