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NCID-ZINC01595876

 MMsINC code: MMs02250073
Type: Neutral
Formula: C5H5ClN5+
SMILES:   Clc1[nH+]c2ncnc(N)c2[nH]1
InChI:   InChI=1/C5H4ClN5/c6-5-10-2-3(7)8-1-9-4(2)11-5/h1H,(H3,7,8,9,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.583 g/mol  logS: -2.81572  SlogP: 0.0076  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.81905e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09764  Sterimol/B3: 2.35069
  Sterimol/B4: 5.76662  Sterimol/L: 10.1994 
 
 Surface and Volume Properties
  Accessible surface: 322.848  Positive charged surface: 200.535  Negative charged surface: 122.313  Volume: 136.625
  Hydrophobic surface: 96.619  Hydrophilic surface: 226.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02250074
NCID-ZINC01595876