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IBS-ZINC02359989

 MMsINC code: MMs01842944
Type: Neutral
Formula: C17H16F2N4O
SMILES:   Fc1cc(cc(F)c1)C1n2nc(nc2NC=2C1C(=O)CC(C=2)C)C
InChI:   InChI=1/C17H16F2N4O/c1-8-3-13-15(14(24)4-8)16(10-5-11(18)7-12(19)6-10)23-17(21-13)20-9(2)22-23/h3,5-8,15-16H,4H2,1-2H3,(H,20,21,22)/t8-,15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=60.8651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.338 g/mol  logS: -3.86168  SlogP: 3.08412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145202  Sterimol/B1: 2.22795  Sterimol/B2: 3.25711  Sterimol/B3: 4.55791
  Sterimol/B4: 9.14053  Sterimol/L: 13.0274 
 
 Surface and Volume Properties
  Accessible surface: 532.261  Positive charged surface: 310.221  Negative charged surface: 222.04  Volume: 291.625
  Hydrophobic surface: 404.611  Hydrophilic surface: 127.65
 
 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.