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AURORAFEINCHEMIE-ZINC00038033

 MMsINC code: MMs00445552
Type: Tautomer
Formula: C15H11NO
SMILES:   Oc1nc2c(cccc2)c(c1)-c1ccccc1
InChI:   InChI=1/C15H11NO/c17-15-10-13(11-6-2-1-3-7-11)12-8-4-5-9-14(12)16-15/h1-10H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.259 g/mol  logS: -4.34911  SlogP: 3.6074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606536  Sterimol/B1: 2.87421  Sterimol/B2: 2.99753  Sterimol/B3: 4.40222
  Sterimol/B4: 6.12577  Sterimol/L: 12.5639 
 
 Surface and Volume Properties
  Accessible surface: 431.894  Positive charged surface: 227.982  Negative charged surface: 195.445  Volume: 219.875
  Hydrophobic surface: 344.499  Hydrophilic surface: 87.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00445551
AURORAFEINCHEMIE-ZINC00038033