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IBS-ZINC00546216

 MMsINC code: MMs01752553
Type: Neutral
Formula: C18H12N6O
SMILES:   Oc1cc(ccc1)-c1nc-2n(n1)C=Nc1n(ncc1-2)-c1ccccc1
InChI:   InChI=1/C18H12N6O/c25-14-8-4-5-12(9-14)16-21-18-15-10-20-24(13-6-2-1-3-7-13)17(15)19-11-23(18)22-16/h1-11,25H

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Potential Energy
Epot(MMFF94)=121.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.335 g/mol  logS: -5.90865  SlogP: 3.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00886725  Sterimol/B1: 2.65357  Sterimol/B2: 2.7642  Sterimol/B3: 3.70547
  Sterimol/B4: 5.22694  Sterimol/L: 18.875 
 
 Surface and Volume Properties
  Accessible surface: 569.461  Positive charged surface: 331.669  Negative charged surface: 237.792  Volume: 298.125
  Hydrophobic surface: 437.485  Hydrophilic surface: 131.976
 
 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.