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NCID-ZINC05554645

 MMsINC code: MMs02475246
Type: Neutral
Formula: C12H11N3O4
SMILES:   O=C1N(c2ccc([N+](=O)[O-])cc2)C(=O)N2C1CCC2
InChI:   InChI=1/C12H11N3O4/c16-11-10-2-1-7-13(10)12(17)14(11)8-3-5-9(6-4-8)15(18)19/h3-6,10H,1-2,7H2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=90.6111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.237 g/mol  logS: -3.09497  SlogP: 1.5258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341777  Sterimol/B1: 2.83135  Sterimol/B2: 2.9416  Sterimol/B3: 3.4347
  Sterimol/B4: 5.15362  Sterimol/L: 14.6204 
 
 Surface and Volume Properties
  Accessible surface: 441.38  Positive charged surface: 237.38  Negative charged surface: 204  Volume: 221.125
  Hydrophobic surface: 290.364  Hydrophilic surface: 151.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.