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NCID-ZINC01701529

 MMsINC code: MMs02331070
Type: Ionized
Formula: C9H13N2O3-
SMILES:   O=C([O-])C1[N+]([O-])(CCCC1)CCC#N
InChI:   InChI=1/C9H14N2O3/c10-5-3-7-11(14)6-2-1-4-8(11)9(12)13/h8H,1-4,6-7H2,(H,12,13)/p-1/t8-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=19.6433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.214 g/mol  logS: -1.09145  SlogP: -0.482916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175289  Sterimol/B1: 3.36245  Sterimol/B2: 3.49186  Sterimol/B3: 3.6265
  Sterimol/B4: 5.23558  Sterimol/L: 12.1624 
 
 Surface and Volume Properties
  Accessible surface: 377.747  Positive charged surface: 234.15  Negative charged surface: 143.597  Volume: 186
  Hydrophobic surface: 211.09  Hydrophilic surface: 166.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02331069
NCID-ZINC01701529