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CHEMSTAR-ZINC04088249

 MMsINC code: MMs01101188
Type: Neutral
Formula: C12H13N3O3
SMILES:   O1CCCC1CNc1ccc(cc1[N+](=O)[O-])C#N
InChI:   InChI=1/C12H13N3O3/c13-7-9-3-4-11(12(6-9)15(16)17)14-8-10-2-1-5-18-10/h3-4,6,10,14H,1-2,5,8H2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=80.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.254 g/mol  logS: -3.01752  SlogP: 2.05738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359169  Sterimol/B1: 2.52368  Sterimol/B2: 2.98836  Sterimol/B3: 3.08262
  Sterimol/B4: 6.69327  Sterimol/L: 15.4729 
 
 Surface and Volume Properties
  Accessible surface: 467.513  Positive charged surface: 275.121  Negative charged surface: 192.393  Volume: 226.25
  Hydrophobic surface: 298.685  Hydrophilic surface: 168.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.