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PUBCHEM-ZINC06110426

 MMsINC code: MMs03544105
Type: Neutral
Formula: C15H18N4O
SMILES:   O(Cc1ccc(cc1)-c1ccccc1/C(=N\N)/N)CN
InChI:   InChI=1/C15H18N4O/c16-10-20-9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)15(17)19-18/h1-8H,9-10,16,18H2,(H2,17,19)

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Potential Energy
Epot(MMFF94)=93.9075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.336 g/mol  logS: -3.75713  SlogP: 1.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561711  Sterimol/B1: 2.50156  Sterimol/B2: 2.8731  Sterimol/B3: 3.99514
  Sterimol/B4: 7.62319  Sterimol/L: 15.7617 
 
 Surface and Volume Properties
  Accessible surface: 517.562  Positive charged surface: 357.589  Negative charged surface: 157.132  Volume: 269.375
  Hydrophobic surface: 316.212  Hydrophilic surface: 201.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.