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ASINEX-ZINC00339550

 MMsINC code: MMs00120785
Type: Neutral
Formula: C13H11FN4
SMILES:   Fc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1
InChI:   InChI=1/C13H11FN4/c1-8-6-12-13(7-11(8)15)17-18(16-12)10-4-2-9(14)3-5-10/h2-7H,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.257 g/mol  logS: -3.05086  SlogP: 2.45022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00384215  Sterimol/B1: 2.10318  Sterimol/B2: 2.51175  Sterimol/B3: 2.59392
  Sterimol/B4: 5.36249  Sterimol/L: 14.965 
 
 Surface and Volume Properties
  Accessible surface: 451.558  Positive charged surface: 238.399  Negative charged surface: 213.159  Volume: 223.625
  Hydrophobic surface: 354.468  Hydrophilic surface: 97.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.