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IBS-ZINC02416639

 MMsINC code: MMs01857029
Type: Neutral
Formula: C20H16N6O
SMILES:   Oc1cc(ccc1)-c1nc-2n(n1)C=Nc1n(ncc1-2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C20H16N6O/c1-12-6-7-15(8-13(12)2)26-19-17(10-22-26)20-23-18(24-25(20)11-21-19)14-4-3-5-16(27)9-14/h3-11,27H,1-2H3

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Potential Energy
Epot(MMFF94)=133.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.389 g/mol  logS: -6.85649  SlogP: 3.64174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123202  Sterimol/B1: 2.74174  Sterimol/B2: 3.12341  Sterimol/B3: 3.53439
  Sterimol/B4: 5.74308  Sterimol/L: 19.9639 
 
 Surface and Volume Properties
  Accessible surface: 623.16  Positive charged surface: 375.776  Negative charged surface: 247.384  Volume: 334.875
  Hydrophobic surface: 490.075  Hydrophilic surface: 133.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.