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CHEMDIV-ZINC06799553

 MMsINC code: MMs01028002
Type: Neutral
Formula: C12H16N4O2
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NCCC
InChI:   InChI=1/C12H16N4O2/c1-3-6-13-11(17)8-16-12(18)10-5-4-7-15(10)9(2)14-16/h4-5,7H,3,6,8H2,1-2H3,(H,13,17)

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Potential Energy
Epot(MMFF94)=55.5216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.286 g/mol  logS: -1.36692  SlogP: 0.6516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608402  Sterimol/B1: 2.10912  Sterimol/B2: 4.55432  Sterimol/B3: 4.71544
  Sterimol/B4: 4.74659  Sterimol/L: 15.9726 
 
 Surface and Volume Properties
  Accessible surface: 492.455  Positive charged surface: 318.206  Negative charged surface: 174.25  Volume: 239.5
  Hydrophobic surface: 340.688  Hydrophilic surface: 151.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.