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CHEMDIV-ZINC00531507

 MMsINC code: MMs00854796
Type: Neutral
Formula: C19H20FN5
SMILES:   Fc1ccc(cc1)C1n2nc(nc2NC(C1)c1ccc(cc1)CC)N
InChI:   InChI=1/C19H20FN5/c1-2-12-3-5-13(6-4-12)16-11-17(14-7-9-15(20)10-8-14)25-19(22-16)23-18(21)24-25/h3-10,16-17H,2,11H2,1H3,(H3,21,22,23,24)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.402 g/mol  logS: -5.76874  SlogP: 3.89907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101655  Sterimol/B1: 3.42546  Sterimol/B2: 4.26991  Sterimol/B3: 4.78735
  Sterimol/B4: 7.33291  Sterimol/L: 15.5185 
 
 Surface and Volume Properties
  Accessible surface: 595.453  Positive charged surface: 372.066  Negative charged surface: 223.387  Volume: 321.75
  Hydrophobic surface: 428.51  Hydrophilic surface: 166.943
 
 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.