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CHEMDIV-ZINC06799652

 MMsINC code: MMs01028121
Type: Neutral
Formula: C14H20N4O2
SMILES:   O=C1N(N=C(n2c1ccc2)CC)CC(=O)NC(CC)C
InChI:   InChI=1/C14H20N4O2/c1-4-10(3)15-13(19)9-18-14(20)11-7-6-8-17(11)12(5-2)16-18/h6-8,10H,4-5,9H2,1-3H3,(H,15,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=59.0596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.34 g/mol  logS: -1.8959  SlogP: 1.4302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616743  Sterimol/B1: 2.42268  Sterimol/B2: 3.06323  Sterimol/B3: 3.7318
  Sterimol/B4: 8.37893  Sterimol/L: 14.5929 
 
 Surface and Volume Properties
  Accessible surface: 540.262  Positive charged surface: 352.409  Negative charged surface: 187.853  Volume: 275.375
  Hydrophobic surface: 366.724  Hydrophilic surface: 173.538
 
 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.