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PUBCHEM-ZINC05479617

 MMsINC code: MMs03281159
Type: Neutral
Formula: C7H7Cl2N5
SMILES:   Clc1nc(N(C)C)c2nc(Cl)[nH]c2n1
InChI:   InChI=1/C7H7Cl2N5/c1-14(2)5-3-4(11-6(8)10-3)12-7(9)13-5/h1-2H3,(H,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.074 g/mol  logS: -4.38267  SlogP: 1.7257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0566583  Sterimol/B1: 2.25663  Sterimol/B2: 3.42571  Sterimol/B3: 4.70247
  Sterimol/B4: 6.02801  Sterimol/L: 11.0333 
 
 Surface and Volume Properties
  Accessible surface: 396.26  Positive charged surface: 217.552  Negative charged surface: 178.708  Volume: 181.5
  Hydrophobic surface: 306.144  Hydrophilic surface: 90.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.