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NCID-ZINC01583195

 MMsINC code: MMs02240090
Type: Ionized
Formula: C9H12N2O2
SMILES:   O=C([O-])CC[n+]1c(cccc1N)C
InChI:   InChI=1/C9H12N2O2/c1-7-3-2-4-8(10)11(7)6-5-9(12)13/h2-4,10H,5-6H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.10912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -0.4801  SlogP: -0.72888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104779  Sterimol/B1: 1.9926  Sterimol/B2: 2.91393  Sterimol/B3: 3.15335
  Sterimol/B4: 6.87801  Sterimol/L: 11.0895 
 
 Surface and Volume Properties
  Accessible surface: 361.125  Positive charged surface: 223.677  Negative charged surface: 137.448  Volume: 174.75
  Hydrophobic surface: 224.438  Hydrophilic surface: 136.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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:


MMs02240089
NCID-ZINC01583195