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IFLAB-ZINC04479502

 MMsINC code: MMs02052988
Type: Neutral
Formula: C14H15N3O2
SMILES:   o1c(nnc1NC(=O)C1CC1)-c1cc(ccc1C)C
InChI:   InChI=1/C14H15N3O2/c1-8-3-4-9(2)11(7-8)13-16-17-14(19-13)15-12(18)10-5-6-10/h3-4,7,10H,5-6H2,1-2H3,(H,15,17,18)

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Potential Energy
Epot(MMFF94)=59.2313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -5.41244  SlogP: 2.70194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178792  Sterimol/B1: 2.17339  Sterimol/B2: 2.48237  Sterimol/B3: 3.24416
  Sterimol/B4: 7.44559  Sterimol/L: 16.1795 
 
 Surface and Volume Properties
  Accessible surface: 504.211  Positive charged surface: 305.167  Negative charged surface: 199.044  Volume: 246.5
  Hydrophobic surface: 356.13  Hydrophilic surface: 148.081
 
 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.