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CHEMSTAR-ZINC00207296

 MMsINC code: MMs01073732
Type: Neutral
Formula: C13H7N3O4
SMILES:   O=C1N(C(=O)c2c1c([N+](=O)[O-])ccc2)c1ccncc1
InChI:   InChI=1/C13H7N3O4/c17-12-9-2-1-3-10(16(19)20)11(9)13(18)15(12)8-4-6-14-7-5-8/h1-7H

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Potential Energy
Epot(MMFF94)=75.7222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.216 g/mol  logS: -3.29068  SlogP: 1.7904  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.29831e-07  Sterimol/B1: 2.09767  Sterimol/B2: 2.10164  Sterimol/B3: 3.12843
  Sterimol/B4: 6.20784  Sterimol/L: 13.0781 
 
 Surface and Volume Properties
  Accessible surface: 429.086  Positive charged surface: 230.123  Negative charged surface: 198.963  Volume: 222.375
  Hydrophobic surface: 282.555  Hydrophilic surface: 146.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.