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NCID-ZINC01633403

 MMsINC code: MMs02277668
Type: Neutral
Formula: C17H18N4O2
SMILES:   O(C)c1cc(ccc1OC)CNc1nc2cc(N)ccc2nc1
InChI:   InChI=1/C17H18N4O2/c1-22-15-6-3-11(7-16(15)23-2)9-20-17-10-19-13-5-4-12(18)8-14(13)21-17/h3-8,10H,9,18H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -2.38134  SlogP: 3.1077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773161  Sterimol/B1: 2.17761  Sterimol/B2: 3.55695  Sterimol/B3: 4.67485
  Sterimol/B4: 7.27976  Sterimol/L: 18.2782 
 
 Surface and Volume Properties
  Accessible surface: 587.198  Positive charged surface: 440.699  Negative charged surface: 146.499  Volume: 297
  Hydrophobic surface: 431.79  Hydrophilic surface: 155.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.