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CHEMDIV-ZINC00441075

 MMsINC code: MMs00853605
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=C(C)c1c(nc(nc1NC(=O)CC)C)C
InChI:   InChI=1/C11H15N3O2/c1-5-9(16)14-11-10(7(3)15)6(2)12-8(4)13-11/h5H2,1-4H3,(H,12,13,14,16)

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Potential Energy
Epot(MMFF94)=33.1924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -1.62817  SlogP: 1.64454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567578  Sterimol/B1: 2.94622  Sterimol/B2: 3.25395  Sterimol/B3: 5.34502
  Sterimol/B4: 5.6355  Sterimol/L: 13.1194 
 
 Surface and Volume Properties
  Accessible surface: 453.094  Positive charged surface: 301.52  Negative charged surface: 151.574  Volume: 217.25
  Hydrophobic surface: 337.558  Hydrophilic surface: 115.536
 
 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.