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PUBCHEM-ZINC00043024

 MMsINC code: MMs02629186
Type: Neutral
Formula: C17H13FN4O
SMILES:   Fc1ccc(cc1)C1n2ncnc2NC(=C1)c1ccccc1O
InChI:   InChI=1/C17H13FN4O/c18-12-7-5-11(6-8-12)15-9-14(13-3-1-2-4-16(13)23)21-17-19-10-20-22(15)17/h1-10,15,23H,(H,19,20,21)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.316 g/mol  logS: -4.46463  SlogP: 3.2743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104476  Sterimol/B1: 2.54454  Sterimol/B2: 3.73665  Sterimol/B3: 3.98191
  Sterimol/B4: 8.49747  Sterimol/L: 13.8117 
 
 Surface and Volume Properties
  Accessible surface: 522.278  Positive charged surface: 300.605  Negative charged surface: 221.674  Volume: 279
  Hydrophobic surface: 378.801  Hydrophilic surface: 143.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.