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CHEMDIV-ZINC05053526

 MMsINC code: MMs00983859
Type: Neutral
Formula: C17H20N4O2
SMILES:   O1N=C(CC1C(=O)Nc1ccc(cc1)C)c1cn(nc1C)CC
InChI:   InChI=1/C17H20N4O2/c1-4-21-10-14(12(3)19-21)15-9-16(23-20-15)17(22)18-13-7-5-11(2)6-8-13/h5-8,10,16H,4,9H2,1-3H3,(H,18,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=77.2497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -3.3891  SlogP: 2.91794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273445  Sterimol/B1: 2.3338  Sterimol/B2: 2.38678  Sterimol/B3: 4.28981
  Sterimol/B4: 7.06811  Sterimol/L: 18.6756 
 
 Surface and Volume Properties
  Accessible surface: 601.31  Positive charged surface: 381.256  Negative charged surface: 220.053  Volume: 307.75
  Hydrophobic surface: 472.599  Hydrophilic surface: 128.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.