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NCID-ZINC00004505

 MMsINC code: MMs02212870
Type: Neutral
Formula: C11H14FN5O2
SMILES:   FC1CC(OC1n1c2ncnc(NC)c2nc1)CO
InChI:   InChI=1/C11H14FN5O2/c1-13-9-8-10(15-4-14-9)17(5-16-8)11-7(12)2-6(3-18)19-11/h4-7,11,18H,2-3H2,1H3,(H,13,14,15)/t6-,7-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.264 g/mol  logS: -1.9688  SlogP: 1.0013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483886  Sterimol/B1: 2.90435  Sterimol/B2: 3.27415  Sterimol/B3: 3.35444
  Sterimol/B4: 5.17157  Sterimol/L: 15.0719 
 
 Surface and Volume Properties
  Accessible surface: 480.412  Positive charged surface: 389.885  Negative charged surface: 90.527  Volume: 234.375
  Hydrophobic surface: 284.896  Hydrophilic surface: 195.516
 
 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.