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NCID-ZINC01701524

 MMsINC code: MMs02331063
Type: Neutral
Formula: C8H12N2O3
SMILES:   OC(=O)C1[N+]([O-])(CCC1)CCC#N
InChI:   InChI=1/C8H12N2O3/c9-4-2-6-10(13)5-1-3-7(10)8(11)12/h7H,1-3,5-6H2,(H,11,12)/t7-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=49.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.195 g/mol  logS: -0.62923  SlogP: 0.461684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158776  Sterimol/B1: 2.43811  Sterimol/B2: 3.23564  Sterimol/B3: 3.23945
  Sterimol/B4: 6.11023  Sterimol/L: 11.2627 
 
 Surface and Volume Properties
  Accessible surface: 367.999  Positive charged surface: 243.462  Negative charged surface: 124.537  Volume: 171.625
  Hydrophobic surface: 188.236  Hydrophilic surface: 179.763
 
 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


MMs02331064
NCID-ZINC01701524