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ACROSORGANICS-ZINC01081498

 MMsINC code: MMs00008626
Type: Neutral
Formula: C5H6ClN3
SMILES:   Clc1cc(N)c(nc1)N
InChI:   InChI=1/C5H6ClN3/c6-3-1-4(7)5(8)9-2-3/h1-2H,7H2,(H2,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.577 g/mol  logS: -0.61405  SlogP: 0.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.99345e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09847  Sterimol/B3: 2.64645
  Sterimol/B4: 4.65551  Sterimol/L: 9.59677 
 
 Surface and Volume Properties
  Accessible surface: 296.059  Positive charged surface: 174.194  Negative charged surface: 121.865  Volume: 123.25
  Hydrophobic surface: 160.023  Hydrophilic surface: 136.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00008627
ACROSORGANICS-ZINC01081498