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IFLAB-ZINC05255758

 MMsINC code: MMs02085549
Type: Neutral
Formula: C16H23ClN6
SMILES:   Clc1cc(Nc2nc(nc(n2)NC(C)C)NC(C)C)ccc1C
InChI:   InChI=1/C16H23ClN6/c1-9(2)18-14-21-15(19-10(3)4)23-16(22-14)20-12-7-6-11(5)13(17)8-12/h6-10H,1-5H3,(H3,18,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-32.8489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.855 g/mol  logS: -5.67226  SlogP: 4.21762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706975  Sterimol/B1: 3.01512  Sterimol/B2: 3.99638  Sterimol/B3: 4.00276
  Sterimol/B4: 8.39382  Sterimol/L: 15.8257 
 
 Surface and Volume Properties
  Accessible surface: 607.242  Positive charged surface: 396.601  Negative charged surface: 210.64  Volume: 329.375
  Hydrophobic surface: 425.685  Hydrophilic surface: 181.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.