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CHEMSTAR-ZINC01577127

 MMsINC code: MMs01078877
Type: Neutral
Formula: C7H10ClN3
SMILES:   Clc1nc(cc(n1)N(C)C)C
InChI:   InChI=1/C7H10ClN3/c1-5-4-6(11(2)3)10-7(8)9-5/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.631 g/mol  logS: -2.17583  SlogP: 1.50442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0425157  Sterimol/B1: 2.24162  Sterimol/B2: 2.50046  Sterimol/B3: 2.77558
  Sterimol/B4: 6.73731  Sterimol/L: 10.6221 
 
 Surface and Volume Properties
  Accessible surface: 366.511  Positive charged surface: 239.109  Negative charged surface: 127.402  Volume: 161.625
  Hydrophobic surface: 330.204  Hydrophilic surface: 36.307
 
 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.