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CHEMBLOCK-ZINC04402210

 MMsINC code: MMs00550330
Type: Neutral
Formula: C13H9N3O5
SMILES:   O=C1NC(=O)NC(\C=C\c2ccc(cc2)C=O)=C1[N+](=O)[O-]
InChI:   InChI=1/C13H9N3O5/c17-7-9-3-1-8(2-4-9)5-6-10-11(16(20)21)12(18)15-13(19)14-10/h1-7H,(H2,14,15,18,19)/b6-5+

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Potential Energy
Epot(MMFF94)=57.9744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.231 g/mol  logS: -3.81794  SlogP: 0.84  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000508412  Sterimol/B1: 2.097  Sterimol/B2: 2.24044  Sterimol/B3: 3.03922
  Sterimol/B4: 6.57763  Sterimol/L: 15.0496 
 
 Surface and Volume Properties
  Accessible surface: 469.943  Positive charged surface: 216.589  Negative charged surface: 253.354  Volume: 236.125
  Hydrophobic surface: 190.381  Hydrophilic surface: 279.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.