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PUBCHEM-ZINC00040220

 MMsINC code: MMs02628733
Type: Neutral
Formula: C11H7N3O4
SMILES:   O(C)c1cc(cc([N+](=O)[O-])c1O)C=C(C#N)C#N
InChI:   InChI=1/C11H7N3O4/c1-18-10-4-7(2-8(5-12)6-13)3-9(11(10)15)14(16)17/h2-4,15H,1H3

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Potential Energy
Epot(MMFF94)=82.6626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.194 g/mol  logS: -3.10725  SlogP: 1.73957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481408  Sterimol/B1: 1.969  Sterimol/B2: 2.73891  Sterimol/B3: 3.33729
  Sterimol/B4: 7.9957  Sterimol/L: 12.6445 
 
 Surface and Volume Properties
  Accessible surface: 433.146  Positive charged surface: 225.564  Negative charged surface: 207.581  Volume: 208.875
  Hydrophobic surface: 173.128  Hydrophilic surface: 260.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.