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SIAL-ZINC04566331

 MMsINC code: MMs03923350
Type: Neutral
Formula: C5H6ClN3
SMILES:   Clc1cnc(nc1N)C
InChI:   InChI=1/C5H6ClN3/c1-3-8-2-4(6)5(7)9-3/h2H,1H3,(H2,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.577 g/mol  logS: -1.04646  SlogP: 1.02062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244963  Sterimol/B1: 2.098  Sterimol/B2: 2.51203  Sterimol/B3: 3.32127
  Sterimol/B4: 4.71133  Sterimol/L: 9.79056 
 
 Surface and Volume Properties
  Accessible surface: 305.597  Positive charged surface: 182.227  Negative charged surface: 123.37  Volume: 123.125
  Hydrophobic surface: 202.665  Hydrophilic surface: 102.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.