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NCID-ZINC04411053

 MMsINC code: MMs02385763
Type: Neutral
Formula: C5H5ClN5+
SMILES:   Clc1nc(N)c2[nH]c[nH+]c2n1
InChI:   InChI=1/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/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)=-3.4597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.583 g/mol  logS: -2.81572  SlogP: 0.0076  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.67961e-08  Sterimol/B1: 2.09681  Sterimol/B2: 2.09727  Sterimol/B3: 3.63672
  Sterimol/B4: 5.46539  Sterimol/L: 9.52395 
 
 Surface and Volume Properties
  Accessible surface: 323.507  Positive charged surface: 204.647  Negative charged surface: 118.86  Volume: 136.75
  Hydrophobic surface: 98.4437  Hydrophilic surface: 225.0633
 
 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


MMs02385764
NCID-ZINC04411053