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CHEMDIV-ZINC06794340

 MMsINC code: MMs01024744
Type: Neutral
Formula: C18H16N4O3
SMILES:   O1c2cc(Nc3ncnc(Nc4ccc(OC)cc4)c3)ccc2OC1
InChI:   InChI=1/C18H16N4O3/c1-23-14-5-2-12(3-6-14)21-17-9-18(20-10-19-17)22-13-4-7-15-16(8-13)25-11-24-15/h2-10H,11H2,1H3,(H2,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -4.15638  SlogP: 3.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022456  Sterimol/B1: 2.12636  Sterimol/B2: 2.8663  Sterimol/B3: 3.59543
  Sterimol/B4: 6.34327  Sterimol/L: 20.1481 
 
 Surface and Volume Properties
  Accessible surface: 596.522  Positive charged surface: 420.357  Negative charged surface: 176.165  Volume: 306.5
  Hydrophobic surface: 442.462  Hydrophilic surface: 154.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.