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IFLAB-ZINC04033193

 MMsINC code: MMs02008331
Type: Neutral
Formula: C21H16N4O3
SMILES:   O1c2cc(ccc2OC1)C(=O)Nc1cc(ccc1)-c1nc2n(C=CC=N2)c1C
InChI:   InChI=1/C21H16N4O3/c1-13-19(24-21-22-8-3-9-25(13)21)14-4-2-5-16(10-14)23-20(26)15-6-7-17-18(11-15)28-12-27-17/h2-11H,12H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.384 g/mol  logS: -5.69676  SlogP: 4.02612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206311  Sterimol/B1: 2.25079  Sterimol/B2: 3.65838  Sterimol/B3: 4.57014
  Sterimol/B4: 7.60813  Sterimol/L: 18.4857 
 
 Surface and Volume Properties
  Accessible surface: 621  Positive charged surface: 376.468  Negative charged surface: 244.532  Volume: 340.625
  Hydrophobic surface: 450.734  Hydrophilic surface: 170.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.