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IBS-ZINC00538021

 MMsINC code: MMs01750063
Type: Neutral
Formula: C18H11FN6O
SMILES:   Fc1ccc(-n2ncc3-c4nc(nn4C=Nc23)-c2cc(O)ccc2)cc1
InChI:   InChI=1/C18H11FN6O/c19-12-4-6-13(7-5-12)25-17-15(9-21-25)18-22-16(23-24(18)10-20-17)11-2-1-3-14(26)8-11/h1-10,26H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.325 g/mol  logS: -6.20363  SlogP: 3.164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00747061  Sterimol/B1: 2.53882  Sterimol/B2: 2.77828  Sterimol/B3: 3.09237
  Sterimol/B4: 5.80027  Sterimol/L: 19.142 
 
 Surface and Volume Properties
  Accessible surface: 570.826  Positive charged surface: 316.84  Negative charged surface: 253.986  Volume: 302.375
  Hydrophobic surface: 439.446  Hydrophilic surface: 131.38
 
 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.