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NCID-ZINC01760225

 MMsINC code: MMs02366835
Type: Neutral
Formula: C12H12N4O2
SMILES:   Oc1ccccc1-c1nc(ncc1C)NC(=O)N
InChI:   InChI=1/C12H12N4O2/c1-7-6-14-12(16-11(13)18)15-10(7)8-4-2-3-5-9(8)17/h2-6,17H,1H3,(H3,13,14,15,16,18)

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Potential Energy
Epot(MMFF94)=15.7419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -3.23248  SlogP: 1.64822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681578  Sterimol/B1: 2.32386  Sterimol/B2: 3.08799  Sterimol/B3: 3.68321
  Sterimol/B4: 6.86858  Sterimol/L: 14.3026 
 
 Surface and Volume Properties
  Accessible surface: 452.144  Positive charged surface: 300.173  Negative charged surface: 149.625  Volume: 224.625
  Hydrophobic surface: 251.78  Hydrophilic surface: 200.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.