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CHEMDIV-ZINC06799716

 MMsINC code: MMs01028191
Type: Neutral
Formula: C14H20N4O2
SMILES:   O=C1N(N=Cn2c1ccc2)C(C(=O)NCCC(C)C)C
InChI:   InChI=1/C14H20N4O2/c1-10(2)6-7-15-13(19)11(3)18-14(20)12-5-4-8-17(12)9-16-18/h4-5,8-11H,6-7H2,1-3H3,(H,15,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=62.1003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.34 g/mol  logS: -2.61349  SlogP: 1.2861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630245  Sterimol/B1: 2.17815  Sterimol/B2: 3.47508  Sterimol/B3: 4.0543
  Sterimol/B4: 5.5221  Sterimol/L: 17.5834 
 
 Surface and Volume Properties
  Accessible surface: 540.615  Positive charged surface: 355.354  Negative charged surface: 185.262  Volume: 274
  Hydrophobic surface: 351.899  Hydrophilic surface: 188.716
 
 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.