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CHEMDIV-ZINC06799493

 MMsINC code: MMs01027941
Type: Neutral
Formula: C12H16N4O3
SMILES:   O=C1N(N=Cn2c1ccc2)CC(=O)NCCCOC
InChI:   InChI=1/C12H16N4O3/c1-19-7-3-5-13-11(17)8-16-12(18)10-4-2-6-15(10)9-14-16/h2,4,6,9H,3,5,7-8H2,1H3,(H,13,17)

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Potential Energy
Epot(MMFF94)=54.9414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.285 g/mol  logS: -1.07127  SlogP: -0.112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472829  Sterimol/B1: 2.78478  Sterimol/B2: 3.34056  Sterimol/B3: 4.1339
  Sterimol/B4: 4.25071  Sterimol/L: 18.3393 
 
 Surface and Volume Properties
  Accessible surface: 521.914  Positive charged surface: 375.232  Negative charged surface: 146.682  Volume: 248.75
  Hydrophobic surface: 356.605  Hydrophilic surface: 165.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.