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IFLAB-ZINC05154555

 MMsINC code: MMs02076296
Type: Neutral
Formula: C15H20N4O
SMILES:   O=C1NC(=NN=C1Cc1ccc(cc1)C)NC(C)(C)C
InChI:   InChI=1/C15H20N4O/c1-10-5-7-11(8-6-10)9-12-13(20)16-14(19-18-12)17-15(2,3)4/h5-8H,9H2,1-4H3,(H2,16,17,19,20)

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Potential Energy
Epot(MMFF94)=61.4431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.352 g/mol  logS: -4.05821  SlogP: 1.76739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922657  Sterimol/B1: 2.08437  Sterimol/B2: 3.62351  Sterimol/B3: 3.6248
  Sterimol/B4: 8.06927  Sterimol/L: 14.9519 
 
 Surface and Volume Properties
  Accessible surface: 533.735  Positive charged surface: 351.118  Negative charged surface: 182.617  Volume: 275.125
  Hydrophobic surface: 375.13  Hydrophilic surface: 158.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.