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CHEMBRIDGE-ZINC00266004

 MMsINC code: MMs00598932
Type: Neutral
Formula: C15H10N2O4
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.255 g/mol  logS: -2.94158  SlogP: 1.88882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954822  Sterimol/B1: 2.40624  Sterimol/B2: 2.67259  Sterimol/B3: 4.90738
  Sterimol/B4: 5.36968  Sterimol/L: 15.8648 
 
 Surface and Volume Properties
  Accessible surface: 486.487  Positive charged surface: 262.444  Negative charged surface: 224.043  Volume: 248.375
  Hydrophobic surface: 305.182  Hydrophilic surface: 181.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00598933
CHEMBRIDGE-ZINC00266004