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ENAMINE-ZINC05119698

 MMsINC code: MMs01589110
Type: Neutral
Formula: C17H16N4O
SMILES:   O(C)c1ccc(cc1)/C(=N\Nc1nncc2c1cccc2)/C
InChI:   InChI=1/C17H16N4O/c1-12(13-7-9-15(22-2)10-8-13)19-21-17-16-6-4-3-5-14(16)11-18-20-17/h3-11H,1-2H3,(H,20,21)/b19-12+

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Potential Energy
Epot(MMFF94)=121.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.342 g/mol  logS: -4.28727  SlogP: 3.4745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00400861  Sterimol/B1: 2.00623  Sterimol/B2: 2.3772  Sterimol/B3: 2.51215
  Sterimol/B4: 6.84871  Sterimol/L: 18.6387 
 
 Surface and Volume Properties
  Accessible surface: 544.747  Positive charged surface: 328.673  Negative charged surface: 205.438  Volume: 285.625
  Hydrophobic surface: 469.397  Hydrophilic surface: 75.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.