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CHEMBRIDGE-ZINC00266004

 MMsINC code: MMs00598933
Type: Ionized
Formula: C15H9N2O4-
SMILES:   O=C1N(c2ncccc2C)C(=O)c2c1cc(cc2)C(=O)[O-]
InChI:   InChI=1/C15H10N2O4/c1-8-3-2-6-16-12(8)17-13(18)10-5-4-9(15(20)21)7-11(10)14(17)19/h2-7H,1H3,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.247 g/mol  logS: -3.20203  SlogP: 0.55412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309809  Sterimol/B1: 2.21512  Sterimol/B2: 2.2283  Sterimol/B3: 3.56287
  Sterimol/B4: 6.35328  Sterimol/L: 15.4322 
 
 Surface and Volume Properties
  Accessible surface: 468.41  Positive charged surface: 237.505  Negative charged surface: 230.905  Volume: 245
  Hydrophobic surface: 300.072  Hydrophilic surface: 168.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00598932
CHEMBRIDGE-ZINC00266004