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PUBCHEM-ZINC02037751

MMsINC code: MMs02862158

Type: Neutral
Formula: C3H8ClN
SMILES:   ClCCNC
InChI:   InChI=1/C3H8ClN/c1-5-3-2-4/h5H,2-3H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=5.74758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 93.557 g/mol  logS: -0.12276  SlogP: 0.4446  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122726  Sterimol/B1: 2.57368  Sterimol/B2: 2.64702  Sterimol/B3: 2.75628
  Sterimol/B4: 2.87719  Sterimol/L: 9.37333 
 
 Surface and Volume Properties
  Accessible surface: 265.818  Positive charged surface: 184.911  Negative charged surface: 80.9073  Volume: 94.375
  Hydrophobic surface: 165.567  Hydrophilic surface: 100.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02862159
PUBCHEM-ZINC02037751