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ASINEX-ZINC00803143

 MMsINC code: MMs00171242
Type: Neutral
Formula: C21H18FN5
SMILES:   Fc1ccc(cc1)C1Nc2n(nc(n2)N)C(C1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H18FN5/c22-15-10-8-14(9-11-15)18-12-19(27-21(24-18)25-20(23)26-27)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,18-19H,12H2,(H3,23,24,25,26)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.408 g/mol  logS: -6.65748  SlogP: 4.4899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175369  Sterimol/B1: 2.1077  Sterimol/B2: 3.3564  Sterimol/B3: 5.90799
  Sterimol/B4: 9.67505  Sterimol/L: 15.3259 
 
 Surface and Volume Properties
  Accessible surface: 599.401  Positive charged surface: 337.274  Negative charged surface: 252.47  Volume: 334.375
  Hydrophobic surface: 456.223  Hydrophilic surface: 143.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.