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IBS-ZINC02357422

 MMsINC code: MMs01842209
Type: Neutral
Formula: C17H13F5N4O
SMILES:   Fc1cc(cc(F)c1)C1n2nc(nc2NC=2C1C(=O)CC(C=2)C)C(F)(F)F
InChI:   InChI=1/C17H13F5N4O/c1-7-2-11-13(12(27)3-7)14(8-4-9(18)6-10(19)5-8)26-16(23-11)24-15(25-26)17(20,21)22/h2,4-7,13-14H,3H2,1H3,(H,23,24,25)/t7-,13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.308 g/mol  logS: -4.75776  SlogP: 4.106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146901  Sterimol/B1: 3.41699  Sterimol/B2: 4.38861  Sterimol/B3: 5.81234
  Sterimol/B4: 5.97827  Sterimol/L: 13.2947 
 
 Surface and Volume Properties
  Accessible surface: 549.823  Positive charged surface: 246.459  Negative charged surface: 303.364  Volume: 298.625
  Hydrophobic surface: 314.312  Hydrophilic surface: 235.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.