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IBS-ZINC02362280

 MMsINC code: MMs01843576
Type: Neutral
Formula: C16H14F2N4O
SMILES:   Fc1cc(cc(F)c1)C1n2nc(nc2NC=2C1C(=O)CCC=2)C
InChI:   InChI=1/C16H14F2N4O/c1-8-19-16-20-12-3-2-4-13(23)14(12)15(22(16)21-8)9-5-10(17)7-11(18)6-9/h3,5-7,14-15H,2,4H2,1H3,(H,19,20,21)/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=56.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.311 g/mol  logS: -3.34646  SlogP: 2.83812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161736  Sterimol/B1: 2.54464  Sterimol/B2: 2.99491  Sterimol/B3: 4.65142
  Sterimol/B4: 9.15779  Sterimol/L: 12.0418 
 
 Surface and Volume Properties
  Accessible surface: 508.6  Positive charged surface: 288.645  Negative charged surface: 219.956  Volume: 273.75
  Hydrophobic surface: 391.823  Hydrophilic surface: 116.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.