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CHEMBLOCK-ZINC04624169

 MMsINC code: MMs00564288
Type: Neutral
Formula: C17H13FN4O
SMILES:   Fc1ccc(cc1)\C=C\c1nc(nc(n1)N)-c1ccccc1O
InChI:   InChI=1/C17H13FN4O/c18-12-8-5-11(6-9-12)7-10-15-20-16(22-17(19)21-15)13-3-1-2-4-14(13)23/h1-10,23H,(H2,19,20,21,22)/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.316 g/mol  logS: -5.47061  SlogP: 3.1359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00107994  Sterimol/B1: 2.13243  Sterimol/B2: 2.15261  Sterimol/B3: 2.56186
  Sterimol/B4: 8.39061  Sterimol/L: 17.3587 
 
 Surface and Volume Properties
  Accessible surface: 551.06  Positive charged surface: 303.03  Negative charged surface: 242.494  Volume: 283.875
  Hydrophobic surface: 405.399  Hydrophilic surface: 145.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.