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NCID-ZINC01574288

 MMsINC code: MMs02233514
Type: Neutral
Formula: C6H7Cl2N3
SMILES:   Clc1nc(Cl)ncc1N(C)C
InChI:   InChI=1/C6H7Cl2N3/c1-11(2)4-3-9-6(8)10-5(4)7/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.049 g/mol  logS: -2.59673  SlogP: 1.8494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.237373  Sterimol/B1: 2.41897  Sterimol/B2: 3.15748  Sterimol/B3: 4.67869
  Sterimol/B4: 5.1726  Sterimol/L: 10.9445 
 
 Surface and Volume Properties
  Accessible surface: 355.75  Positive charged surface: 187.178  Negative charged surface: 168.572  Volume: 157.875
  Hydrophobic surface: 307.116  Hydrophilic surface: 48.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.