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PUBCHEM-ZINC05931510

 MMsINC code: MMs03449985
Type: Neutral
Formula: C11H14FN5O2
SMILES:   FC1CC(OC1n1c2ncnc(N)c2nc1C)CO
InChI:   InChI=1/C11H14FN5O2/c1-5-16-8-9(13)14-4-15-10(8)17(5)11-7(12)2-6(3-18)19-11/h4,6-7,11,18H,2-3H2,1H3,(H2,13,14,15)/t6-,7-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.264 g/mol  logS: -1.88551  SlogP: 0.85022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999548  Sterimol/B1: 2.29775  Sterimol/B2: 3.28876  Sterimol/B3: 4.23055
  Sterimol/B4: 6.44012  Sterimol/L: 13.5673 
 
 Surface and Volume Properties
  Accessible surface: 450.381  Positive charged surface: 334.115  Negative charged surface: 116.266  Volume: 230.125
  Hydrophobic surface: 208.73  Hydrophilic surface: 241.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.