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SIAL-ZINC04531939

 MMsINC code: MMs03918087
Type: Neutral
Formula: C20H15N3O2
SMILES:   Oc1c2c(ccc1\C=N/N1C(=Nc3c(cccc3)C1=O)C)cccc2
InChI:   InChI=1/C20H15N3O2/c1-13-22-18-9-5-4-8-17(18)20(25)23(13)21-12-15-11-10-14-6-2-3-7-16(14)19(15)24/h2-12,24H,1H3/b21-12-

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Potential Energy
Epot(MMFF94)=148.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.359 g/mol  logS: -5.61589  SlogP: 4.0852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160786  Sterimol/B1: 2.24732  Sterimol/B2: 2.27877  Sterimol/B3: 5.19332
  Sterimol/B4: 8.26672  Sterimol/L: 13.6294 
 
 Surface and Volume Properties
  Accessible surface: 539.781  Positive charged surface: 305.267  Negative charged surface: 225.332  Volume: 306.75
  Hydrophobic surface: 438.45  Hydrophilic surface: 101.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.