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PUBCHEM-ZINC06040610

 MMsINC code: MMs03508746
Type: Neutral
Formula: C18H14N4O
SMILES:   Oc1ccccc1-c1[nH]nc(c1-c1[nH]ccn1)-c1ccccc1
InChI:   InChI=1/C18H14N4O/c23-14-9-5-4-8-13(14)17-15(18-19-10-11-20-18)16(21-22-17)12-6-2-1-3-7-12/h1-11,23H,(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=81.0114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.337 g/mol  logS: -5.53921  SlogP: 3.8394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953765  Sterimol/B1: 3.49545  Sterimol/B2: 4.14508  Sterimol/B3: 4.65357
  Sterimol/B4: 5.50155  Sterimol/L: 15.3998 
 
 Surface and Volume Properties
  Accessible surface: 529.327  Positive charged surface: 325.826  Negative charged surface: 203.501  Volume: 287.25
  Hydrophobic surface: 403.74  Hydrophilic surface: 125.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.