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NCID-ZINC01729795

 MMsINC code: MMs02352934
Type: Ionized
Formula: C9H13N2O3-
SMILES:   O=C1N(CC(=O)[O-])C2(NC1)CCCC2
InChI:   InChI=1/C9H14N2O3/c12-7-5-10-9(3-1-2-4-9)11(7)6-8(13)14/h10H,1-6H2,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=33.5465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.214 g/mol  logS: -0.84107  SlogP: -1.5616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359616  Sterimol/B1: 2.95462  Sterimol/B2: 3.08844  Sterimol/B3: 4.20105
  Sterimol/B4: 5.48045  Sterimol/L: 9.39558 
 
 Surface and Volume Properties
  Accessible surface: 362.233  Positive charged surface: 233.527  Negative charged surface: 128.706  Volume: 179.5
  Hydrophobic surface: 224.734  Hydrophilic surface: 137.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs02352933
NCID-ZINC01729795