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PUBCHEM-ZINC06513228

 MMsINC code: MMs03777483
Type: Neutral
Formula: C12H7N3O5
SMILES:   O=C1C=C2N=C3C(=C2C=C1N(O)O)C([N+](=O)[O-])=CC=C3
InChI:   InChI=1/C12H7N3O5/c16-11-5-8-6(4-10(11)15(19)20)12-7(13-8)2-1-3-9(12)14(17)18/h1-5,19-20H

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Potential Energy
Epot(MMFF94)=121.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.204 g/mol  logS: -3.59831  SlogP: 0.8989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.010408  Sterimol/B1: 2.94869  Sterimol/B2: 2.95218  Sterimol/B3: 4.86541
  Sterimol/B4: 5.02496  Sterimol/L: 13.633 
 
 Surface and Volume Properties
  Accessible surface: 441.92  Positive charged surface: 191.223  Negative charged surface: 244.971  Volume: 218.875
  Hydrophobic surface: 203.599  Hydrophilic surface: 238.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.