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CHEMDIV-ZINC05053524

 MMsINC code: MMs00983858
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-/m0/s1

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Potential Energy
Epot(MMFF94)=79.1738 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: 0.10422  Sterimol/B1: 2.43042  Sterimol/B2: 3.87006  Sterimol/B3: 4.60867
  Sterimol/B4: 7.29466  Sterimol/L: 17.1676 
 
 Surface and Volume Properties
  Accessible surface: 596.651  Positive charged surface: 377.102  Negative charged surface: 219.549  Volume: 303.875
  Hydrophobic surface: 470.684  Hydrophilic surface: 125.967
 
 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.