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IBS-ZINC02413234

 MMsINC code: MMs01855933
Type: Neutral
Formula: C18H14FN5O2
SMILES:   Fc1ccccc1C(=O)Nc1nc2n(n1)C(CC(=O)N2)c1ccccc1
InChI:   InChI=1/C18H14FN5O2/c19-13-9-5-4-8-12(13)16(26)21-17-22-18-20-15(25)10-14(24(18)23-17)11-6-2-1-3-7-11/h1-9,14H,10H2,(H2,20,21,22,23,25,26)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=56.6766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.341 g/mol  logS: -5.34659  SlogP: 2.6966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776601  Sterimol/B1: 2.84862  Sterimol/B2: 2.89423  Sterimol/B3: 5.3651
  Sterimol/B4: 7.1398  Sterimol/L: 16.5031 
 
 Surface and Volume Properties
  Accessible surface: 579.787  Positive charged surface: 308.528  Negative charged surface: 271.259  Volume: 305.75
  Hydrophobic surface: 416.452  Hydrophilic surface: 163.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.