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NCID-ZINC01644348

 MMsINC code: MMs02285519
Type: Neutral
Formula: C13H7N3O4
SMILES:   OC(=O)c1c2nc3c(cc2c([N+](=O)[O-])cc1)cncc3
InChI:   InChI=1/C13H7N3O4/c17-13(18)8-1-2-11(16(19)20)9-5-7-6-14-4-3-10(7)15-12(8)9/h1-6H,(H,17,18)

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Potential Energy
Epot(MMFF94)=87.9865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.216 g/mol  logS: -3.32159  SlogP: 2.3894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00419276  Sterimol/B1: 2.44387  Sterimol/B2: 2.4578  Sterimol/B3: 5.09362
  Sterimol/B4: 5.9037  Sterimol/L: 11.9345 
 
 Surface and Volume Properties
  Accessible surface: 433.386  Positive charged surface: 230.509  Negative charged surface: 192.784  Volume: 225.25
  Hydrophobic surface: 235.146  Hydrophilic surface: 198.24
 
 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


MMs02285520
NCID-ZINC01644348