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PUBCHEM-ZINC00362416

 MMsINC code: MMs02662823
Type: Neutral
Formula: C12H11N3O
SMILES:   O=C(Nc1ncc(cc1)C)c1cccnc1
InChI:   InChI=1/C12H11N3O/c1-9-4-5-11(14-7-9)15-12(16)10-3-2-6-13-8-10/h2-8H,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=53.2472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.24 g/mol  logS: -1.31032  SlogP: 2.03732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00461176  Sterimol/B1: 2.10852  Sterimol/B2: 2.49917  Sterimol/B3: 3.21636
  Sterimol/B4: 4.42256  Sterimol/L: 15.0454 
 
 Surface and Volume Properties
  Accessible surface: 436.339  Positive charged surface: 293.167  Negative charged surface: 143.172  Volume: 206.875
  Hydrophobic surface: 365.818  Hydrophilic surface: 70.521
 
 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.