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CHEMDIV-ZINC06799479

 MMsINC code: MMs01027927
Type: Neutral
Formula: C12H16N4O2
SMILES:   O=C1N(N=Cn2c1ccc2)CC(=O)NC(CC)C
InChI:   InChI=1/C12H16N4O2/c1-3-9(2)14-11(17)7-16-12(18)10-5-4-6-15(10)8-13-16/h4-6,8-9H,3,7H2,1-2H3,(H,14,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=51.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.286 g/mol  logS: -1.58305  SlogP: 0.65  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641878  Sterimol/B1: 2.26512  Sterimol/B2: 2.9761  Sterimol/B3: 3.7859
  Sterimol/B4: 5.96358  Sterimol/L: 14.6541 
 
 Surface and Volume Properties
  Accessible surface: 482.771  Positive charged surface: 310.151  Negative charged surface: 172.619  Volume: 237.875
  Hydrophobic surface: 303.613  Hydrophilic surface: 179.158
 
 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.