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NCID-ZINC01707679

 MMsINC code: MMs02335829
Type: Ionized
Formula: C12H13N2O2-
SMILES:   O=C([O-])C1N(\N=C\c2ccccc2)CCC1
InChI:   InChI=1/C12H14N2O2/c15-12(16)11-7-4-8-14(11)13-9-10-5-2-1-3-6-10/h1-3,5-6,9,11H,4,7-8H2,(H,15,16)/p-1/b13-9+/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=66.4878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.248 g/mol  logS: -2.0673  SlogP: 0.2348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540036  Sterimol/B1: 3.14924  Sterimol/B2: 3.38955  Sterimol/B3: 4.1243
  Sterimol/B4: 4.53864  Sterimol/L: 13.5434 
 
 Surface and Volume Properties
  Accessible surface: 442.28  Positive charged surface: 269.935  Negative charged surface: 172.345  Volume: 212.875
  Hydrophobic surface: 350.921  Hydrophilic surface: 91.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs02335828
NCID-ZINC01707679