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NCID-ZINC01666085

 MMsINC code: MMs02302236
Type: Neutral
Formula: C8H14ClN5
SMILES:   Clc1nc(nc(NCCCC)c1N)N
InChI:   InChI=1/C8H14ClN5/c1-2-3-4-12-7-5(10)6(9)13-8(11)14-7/h2-4,10H2,1H3,(H3,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.688 g/mol  logS: -2.52871  SlogP: 1.5064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224507  Sterimol/B1: 2.37599  Sterimol/B2: 2.37605  Sterimol/B3: 4.50859
  Sterimol/B4: 4.76062  Sterimol/L: 14.217 
 
 Surface and Volume Properties
  Accessible surface: 436.805  Positive charged surface: 298.536  Negative charged surface: 138.269  Volume: 199.75
  Hydrophobic surface: 235.478  Hydrophilic surface: 201.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.