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PUBCHEM-ZINC06525365

 MMsINC code: MMs03783323
Type: Neutral
Formula: C18H16N4O
SMILES:   o1c(ccc1-c1cc(ccc1)C(N)=N)-c1cc(ccc1)C(N)=N
InChI:   InChI=1/C18H16N4O/c19-17(20)13-5-1-3-11(9-13)15-7-8-16(23-15)12-4-2-6-14(10-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)

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Potential Energy
Epot(MMFF94)=65.5852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.353 g/mol  logS: -6.67965  SlogP: 3.18174  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.69806e-07  Sterimol/B1: 2.09898  Sterimol/B2: 2.10201  Sterimol/B3: 3.66123
  Sterimol/B4: 6.49083  Sterimol/L: 15.4512 
 
 Surface and Volume Properties
  Accessible surface: 555.675  Positive charged surface: 308.586  Negative charged surface: 247.089  Volume: 298.625
  Hydrophobic surface: 326.492  Hydrophilic surface: 229.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03783324
PUBCHEM-ZINC06525365