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KEYORGANICS-ZINC01390459

 MMsINC code: MMs02099347
Type: Neutral
Formula: C16H20ClN5
SMILES:   Clc1nc(nc(N2CCN(CC2)c2c(cccc2C)C)c1)N
InChI:   InChI=1/C16H20ClN5/c1-11-4-3-5-12(2)15(11)22-8-6-21(7-9-22)14-10-13(17)19-16(18)20-14/h3-5,10H,6-9H2,1-2H3,(H2,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.824 g/mol  logS: -4.08611  SlogP: 2.65564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119793  Sterimol/B1: 2.4371  Sterimol/B2: 2.61782  Sterimol/B3: 5.237
  Sterimol/B4: 6.95364  Sterimol/L: 15.8594 
 
 Surface and Volume Properties
  Accessible surface: 544.754  Positive charged surface: 341.848  Negative charged surface: 202.906  Volume: 301.75
  Hydrophobic surface: 410.622  Hydrophilic surface: 134.132
 
 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.