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NCID-ZINC01620414

 MMsINC code: MMs02268613
Type: Neutral
Formula: C16H24Cl2N8
SMILES:   Clc1nc(nc(NCCCCCCCCNc2nc(nc(Cl)c2)N)c1)N
InChI:   InChI=1/C16H24Cl2N8/c17-11-9-13(25-15(19)23-11)21-7-5-3-1-2-4-6-8-22-14-10-12(18)24-16(20)26-14/h9-10H,1-8H2,(H3,19,21,23,25)(H3,20,22,24,26)

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Potential Energy
Epot(MMFF94)=-65.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.33 g/mol  logS: -5.77424  SlogP: 3.6024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0063535  Sterimol/B1: 2.37489  Sterimol/B2: 2.37601  Sterimol/B3: 4.22218
  Sterimol/B4: 6.66619  Sterimol/L: 24.7967 
 
 Surface and Volume Properties
  Accessible surface: 711.653  Positive charged surface: 455.763  Negative charged surface: 255.89  Volume: 365.625
  Hydrophobic surface: 417.655  Hydrophilic surface: 293.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.