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CHEMDIV-ZINC00238796

 MMsINC code: MMs00845078
Type: Neutral
Formula: C13H7N3O4
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(O)=O)c1ncccn1
InChI:   InChI=1/C13H7N3O4/c17-10-8-3-2-7(12(19)20)6-9(8)11(18)16(10)13-14-4-1-5-15-13/h1-6H,(H,19,20)

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Potential Energy
Epot(MMFF94)=34.3053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.216 g/mol  logS: -3.23259  SlogP: 0.9754  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.42682e-07  Sterimol/B1: 2.09707  Sterimol/B2: 2.09951  Sterimol/B3: 3.62829
  Sterimol/B4: 4.56324  Sterimol/L: 15.8499 
 
 Surface and Volume Properties
  Accessible surface: 452.526  Positive charged surface: 274.313  Negative charged surface: 178.213  Volume: 227.25
  Hydrophobic surface: 253.505  Hydrophilic surface: 199.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00845079
CHEMDIV-ZINC00238796