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PUBCHEM-ZINC05116866

 MMsINC code: MMs03204528
Type: Ionized
Formula: C5H9ClN3+
SMILES:   ClNCCc1[nH+]c[nH]c1
InChI:   InChI=1/C5H8ClN3/c6-9-2-1-5-3-7-4-8-5/h3-4,9H,1-2H2,(H,7,8)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.601 g/mol  logS: -0.61523  SlogP: 0.11467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10453  Sterimol/B1: 2.55414  Sterimol/B2: 2.80656  Sterimol/B3: 3.52387
  Sterimol/B4: 4.44428  Sterimol/L: 11.1192 
 
 Surface and Volume Properties
  Accessible surface: 335.073  Positive charged surface: 245.366  Negative charged surface: 89.7062  Volume: 135.75
  Hydrophobic surface: 195.653  Hydrophilic surface: 139.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03204527
PUBCHEM-ZINC05116866