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CHEMDIV-ZINC00238796

 MMsINC code: MMs00845079
Type: Ionized
Formula: C13H6N3O4-
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)/p-1

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Potential Energy
Epot(MMFF94)=26.5211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.208 g/mol  logS: -3.49304  SlogP: -0.3593  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.36663e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09836  Sterimol/B3: 3.817
  Sterimol/B4: 4.50971  Sterimol/L: 15.4956 
 
 Surface and Volume Properties
  Accessible surface: 449.485  Positive charged surface: 240.264  Negative charged surface: 209.221  Volume: 223.875
  Hydrophobic surface: 250.902  Hydrophilic surface: 198.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs00845078
CHEMDIV-ZINC00238796