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ENAMINE-ZINC00103222

 MMsINC code: MMs01224167
Type: Neutral
Formula: C14H13N3O2
SMILES:   Oc1ccccc1\C=N\NC(=O)c1ccc(N)cc1
InChI:   InChI=1/C14H13N3O2/c15-12-7-5-10(6-8-12)14(19)17-16-9-11-3-1-2-4-13(11)18/h1-9,18H,15H2,(H,17,19)/b16-9+

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Potential Energy
Epot(MMFF94)=92.8275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -2.89708  SlogP: 1.7383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00110465  Sterimol/B1: 2.13841  Sterimol/B2: 2.16302  Sterimol/B3: 2.85555
  Sterimol/B4: 5.0897  Sterimol/L: 17.3045 
 
 Surface and Volume Properties
  Accessible surface: 498.081  Positive charged surface: 296.947  Negative charged surface: 201.133  Volume: 241.375
  Hydrophobic surface: 333.315  Hydrophilic surface: 164.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.