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AURORAFEINCHEMIE-ZINC00168495

 MMsINC code: MMs00446086
Type: Neutral
Formula: C5H6ClN3
SMILES:   Clc1nc(NN)ccc1
InChI:   InChI=1/C5H6ClN3/c6-4-2-1-3-5(8-4)9-7/h1-3H,7H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.577 g/mol  logS: -1.18436  SlogP: 1.0206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00721828  Sterimol/B1: 2.097  Sterimol/B2: 2.21261  Sterimol/B3: 2.73574
  Sterimol/B4: 6.03122  Sterimol/L: 9.72405 
 
 Surface and Volume Properties
  Accessible surface: 307.407  Positive charged surface: 152.773  Negative charged surface: 154.634  Volume: 124.5
  Hydrophobic surface: 186.842  Hydrophilic surface: 120.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.