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OTAVA-ZINC00147941

 MMsINC code: MMs02554726
Type: Neutral
Formula: C17H20N4O
SMILES:   O=C1N=C(NC(=C1)CCC)N\N=C\C(=C\c1ccccc1)\C
InChI:   InChI=1/C17H20N4O/c1-3-7-15-11-16(22)20-17(19-15)21-18-12-13(2)10-14-8-5-4-6-9-14/h4-6,8-12H,3,7H2,1-2H3,(H2,19,20,21,22)/b13-10-,18-12+

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Potential Energy
Epot(MMFF94)=71.4109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.374 g/mol  logS: -4.06088  SlogP: 2.8351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031288  Sterimol/B1: 2.48715  Sterimol/B2: 3.50735  Sterimol/B3: 3.92362
  Sterimol/B4: 7.5068  Sterimol/L: 17.1638 
 
 Surface and Volume Properties
  Accessible surface: 591.19  Positive charged surface: 366.274  Negative charged surface: 224.916  Volume: 302.125
  Hydrophobic surface: 443.296  Hydrophilic surface: 147.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.