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PUBCHEM-ZINC05502609

 MMsINC code: MMs03289621
Type: Neutral
Formula: C7H11ClN6O
SMILES:   ClCCN(N=Nc1nc[nH]c1C(=O)N)C
InChI:   InChI=1/C7H11ClN6O/c1-14(3-2-8)13-12-7-5(6(9)15)10-4-11-7/h4H,2-3H2,1H3,(H2,9,15)(H,10,11)/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.659 g/mol  logS: -1.31249  SlogP: 0.6779  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0366316  Sterimol/B1: 2.09708  Sterimol/B2: 2.366  Sterimol/B3: 3.19226
  Sterimol/B4: 6.63293  Sterimol/L: 14.0315 
 
 Surface and Volume Properties
  Accessible surface: 444.434  Positive charged surface: 299.443  Negative charged surface: 144.991  Volume: 197.875
  Hydrophobic surface: 214.433  Hydrophilic surface: 230.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.