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PUBCHEM-ZINC00043023

 MMsINC code: MMs02629185
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4359 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: 0.109908  Sterimol/B1: 2.55185  Sterimol/B2: 3.62505  Sterimol/B3: 4.04977
  Sterimol/B4: 8.44509  Sterimol/L: 13.8247 
 
 Surface and Volume Properties
  Accessible surface: 524.548  Positive charged surface: 306.315  Negative charged surface: 218.233  Volume: 279
  Hydrophobic surface: 376.643  Hydrophilic surface: 147.905
 
 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.