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CHEMDIV-ZINC03654655

 MMsINC code: MMs00914524
Type: Neutral
Formula: C21H15N3O2
SMILES:   o1c2cc(ccc2nc1-c1nc(ccc1)-c1oc2cc(ccc2n1)C)C
InChI:   InChI=1/C21H15N3O2/c1-12-6-8-14-18(10-12)25-20(23-14)16-4-3-5-17(22-16)21-24-15-9-7-13(2)11-19(15)26-21/h3-11H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.37 g/mol  logS: -7.64352  SlogP: 5.31484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00314914  Sterimol/B1: 2.24141  Sterimol/B2: 2.51219  Sterimol/B3: 2.51402
  Sterimol/B4: 9.62241  Sterimol/L: 18.323 
 
 Surface and Volume Properties
  Accessible surface: 621.789  Positive charged surface: 358.76  Negative charged surface: 263.029  Volume: 324.875
  Hydrophobic surface: 514.18  Hydrophilic surface: 107.609
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.