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OTAVA-ZINC04734942

 MMsINC code: MMs02585171
Type: Neutral
Formula: C14H10N2O4
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(N)ccc3N)c(O)cc1
InChI:   InChI=1/C14H10N2O4/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,17-18H,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.244 g/mol  logS: -2.60286  SlogP: 1.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00770447  Sterimol/B1: 2.1273  Sterimol/B2: 2.18919  Sterimol/B3: 4.03955
  Sterimol/B4: 5.41377  Sterimol/L: 12.2288 
 
 Surface and Volume Properties
  Accessible surface: 435.54  Positive charged surface: 287.025  Negative charged surface: 148.515  Volume: 228.5
  Hydrophobic surface: 206.087  Hydrophilic surface: 229.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.