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PUBCHEM-ZINC05442617

 MMsINC code: MMs03270256
Type: Neutral
Formula: C14H13N3O
SMILES:   O=C1N2NC(=CC2=NC(=C1)Cc1ccccc1)C
InChI:   InChI=1/C14H13N3O/c1-10-7-13-15-12(9-14(18)17(13)16-10)8-11-5-3-2-4-6-11/h2-7,9,16H,8H2,1H3

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Potential Energy
Epot(MMFF94)=72.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -3.11364  SlogP: 1.77567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940672  Sterimol/B1: 2.96342  Sterimol/B2: 3.34871  Sterimol/B3: 4.41
  Sterimol/B4: 5.94261  Sterimol/L: 13.9413 
 
 Surface and Volume Properties
  Accessible surface: 468.621  Positive charged surface: 277.929  Negative charged surface: 190.692  Volume: 232.625
  Hydrophobic surface: 377.766  Hydrophilic surface: 90.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.