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NCID-ZINC01650746

 MMsINC code: MMs02290362
Type: Neutral
Formula: C20H12N2O
SMILES:   O=C1c2c(-c3nc(cc4c3c1nc1c4cccc1)C)cccc2
InChI:   InChI=1/C20H12N2O/c1-11-10-15-12-6-4-5-9-16(12)22-19-17(15)18(21-11)13-7-2-3-8-14(13)20(19)23/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.329 g/mol  logS: -5.88196  SlogP: 4.30282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00419813  Sterimol/B1: 1.969  Sterimol/B2: 2.09842  Sterimol/B3: 2.51194
  Sterimol/B4: 9.37486  Sterimol/L: 14.6674 
 
 Surface and Volume Properties
  Accessible surface: 503.383  Positive charged surface: 263.199  Negative charged surface: 218.646  Volume: 282.125
  Hydrophobic surface: 426.761  Hydrophilic surface: 76.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.