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PUBCHEM-ZINC02382758

 MMsINC code: MMs02886184
Type: Neutral
Formula: C7H12ClN5
SMILES:   Clc1nc(nc(n1)N)N(CC)CC
InChI:   InChI=1/C7H12ClN5/c1-3-13(4-2)7-11-5(8)10-6(9)12-7/h3-4H2,1-2H3,(H2,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-61.0675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.661 g/mol  logS: -3.29242  SlogP: 0.9534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131934  Sterimol/B1: 2.26124  Sterimol/B2: 4.01233  Sterimol/B3: 4.03864
  Sterimol/B4: 6.50907  Sterimol/L: 10.677 
 
 Surface and Volume Properties
  Accessible surface: 401.295  Positive charged surface: 254.484  Negative charged surface: 146.81  Volume: 185.125
  Hydrophobic surface: 225.123  Hydrophilic surface: 176.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.