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PUBCHEM-ZINC02576356

 MMsINC code: MMs02903613
Type: Ionized
Formula: C9H13N2O+
SMILES:   O=C(CCC[NH3+])c1cccnc1
InChI:   InChI=1/C9H12N2O/c10-5-1-4-9(12)8-3-2-6-11-7-8/h2-3,6-7H,1,4-5,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.216 g/mol  logS: -0.18231  SlogP: 0.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232089  Sterimol/B1: 2.3803  Sterimol/B2: 2.3804  Sterimol/B3: 3.04879
  Sterimol/B4: 4.1389  Sterimol/L: 13.471 
 
 Surface and Volume Properties
  Accessible surface: 380.808  Positive charged surface: 299.598  Negative charged surface: 81.2102  Volume: 174.25
  Hydrophobic surface: 249.959  Hydrophilic surface: 130.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02903612
PUBCHEM-ZINC02576356