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CHEMBLOCK-ZINC00052825

 MMsINC code: MMs00489957
Type: Neutral
Formula: C15H10N2O2
SMILES:   OC(=O)c1ccc(cc1)-c1nc2c(nc1)cccc2
InChI:   InChI=1/C15H10N2O2/c18-15(19)11-7-5-10(6-8-11)14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.257 g/mol  logS: -3.04866  SlogP: 2.995  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.35018e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.1033  Sterimol/B3: 3.9695
  Sterimol/B4: 4.05574  Sterimol/L: 16.196 
 
 Surface and Volume Properties
  Accessible surface: 459.995  Positive charged surface: 247.337  Negative charged surface: 207.123  Volume: 233.875
  Hydrophobic surface: 325.016  Hydrophilic surface: 134.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00489958
CHEMBLOCK-ZINC00052825