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CHEMDIV-ZINC01795272

 MMsINC code: MMs00868378
Type: Neutral
Formula: C16H18FN5O2
SMILES:   Fc1ccc(cc1)C1n2nc(nc2NC(=C)C1C(=O)N)CCCO
InChI:   InChI=1/C16H18FN5O2/c1-9-13(15(18)24)14(10-4-6-11(17)7-5-10)22-16(19-9)20-12(21-22)3-2-8-23/h4-7,13-14,23H,1-3,8H2,(H2,18,24)(H,19,20,21)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=65.2847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.351 g/mol  logS: -2.95021  SlogP: 1.06767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157443  Sterimol/B1: 2.5231  Sterimol/B2: 4.46211  Sterimol/B3: 6.03999
  Sterimol/B4: 7.6097  Sterimol/L: 14.1126 
 
 Surface and Volume Properties
  Accessible surface: 571.323  Positive charged surface: 374.195  Negative charged surface: 197.128  Volume: 297.75
  Hydrophobic surface: 341.479  Hydrophilic surface: 229.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.