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NCID-ZINC05597117

 MMsINC code: MMs02478762
Type: Tautomer
Formula: C8H8ClN3
SMILES:   ClC(C)c1[nH]c2cccnc2n1
InChI:   InChI=1/C8H8ClN3/c1-5(9)7-11-6-3-2-4-10-8(6)12-7/h2-5H,1H3,(H,10,11,12)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.626 g/mol  logS: -2.68137  SlogP: 2.3532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409276  Sterimol/B1: 2.50138  Sterimol/B2: 2.82709  Sterimol/B3: 3.49111
  Sterimol/B4: 4.67971  Sterimol/L: 11.7311 
 
 Surface and Volume Properties
  Accessible surface: 361.872  Positive charged surface: 205.219  Negative charged surface: 156.653  Volume: 163.75
  Hydrophobic surface: 222.228  Hydrophilic surface: 139.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02478761
NCID-ZINC05597117