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PUBCHEM-ZINC05379672

 MMsINC code: MMs03252162
Type: Neutral
Formula: C9H10ClN3
SMILES:   ClCn1nnc2cc(C)c(cc12)C
InChI:   InChI=1/C9H10ClN3/c1-6-3-8-9(4-7(6)2)13(5-10)12-11-8/h3-4H,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.653 g/mol  logS: -2.46929  SlogP: 2.51084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0443345  Sterimol/B1: 2.19617  Sterimol/B2: 3.53881  Sterimol/B3: 3.56401
  Sterimol/B4: 4.92585  Sterimol/L: 11.1118 
 
 Surface and Volume Properties
  Accessible surface: 386.197  Positive charged surface: 177.333  Negative charged surface: 208.864  Volume: 180.25
  Hydrophobic surface: 241.39  Hydrophilic surface: 144.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.