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PUBCHEM-ZINC05957222

 MMsINC code: MMs03460132
Type: Neutral
Formula: C10H16ClN7O
SMILES:   Clc1nc(C(=O)N=C(N(C)C)N(C)C)c(nc1N)N
InChI:   InChI=1/C10H16ClN7O/c1-17(2)10(18(3)4)16-9(19)5-7(12)15-8(13)6(11)14-5/h1-4H3,(H4,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.739 g/mol  logS: -0.3888  SlogP: -0.0862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599077  Sterimol/B1: 2.22422  Sterimol/B2: 2.8578  Sterimol/B3: 4.66908
  Sterimol/B4: 6.76608  Sterimol/L: 13.9566 
 
 Surface and Volume Properties
  Accessible surface: 501.809  Positive charged surface: 391.747  Negative charged surface: 110.062  Volume: 255.875
  Hydrophobic surface: 317.904  Hydrophilic surface: 183.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.