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NCID-ZINC01701529

 MMsINC code: MMs02331069
Type: Neutral
Formula: C9H14N2O3
SMILES:   OC(=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)/t8-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=46.8376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.222 g/mol  logS: -0.831  SlogP: 0.851784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21754  Sterimol/B1: 2.86058  Sterimol/B2: 3.14883  Sterimol/B3: 3.70318
  Sterimol/B4: 5.28702  Sterimol/L: 11.7295 
 
 Surface and Volume Properties
  Accessible surface: 375.686  Positive charged surface: 250.446  Negative charged surface: 125.24  Volume: 185
  Hydrophobic surface: 203.57  Hydrophilic surface: 172.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02331070
NCID-ZINC01701529