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NCID-ZINC01701526

 MMsINC code: MMs02331066
Type: Ionized
Formula: C8H11N2O3-
SMILES:   O=C([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)/p-1/t7-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.187 g/mol  logS: -0.88968  SlogP: -0.873016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137791  Sterimol/B1: 2.12212  Sterimol/B2: 2.77955  Sterimol/B3: 3.59354
  Sterimol/B4: 6.28259  Sterimol/L: 11.4088 
 
 Surface and Volume Properties
  Accessible surface: 366.129  Positive charged surface: 219.503  Negative charged surface: 146.625  Volume: 170
  Hydrophobic surface: 184.813  Hydrophilic surface: 181.316
 
 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:


MMs02331065
NCID-ZINC01701526