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IFLAB-ZINC04243284

 MMsINC code: MMs02028412
Type: Neutral
Formula: C7H9ClN4
SMILES:   Clc1nc(NCC=C)c(N)cn1
InChI:   InChI=1/C7H9ClN4/c1-2-3-10-6-5(9)4-11-7(8)12-6/h2,4H,1,3,9H2,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.63 g/mol  logS: -1.9486  SlogP: 1.3101  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0376288  Sterimol/B1: 2.23468  Sterimol/B2: 3.14935  Sterimol/B3: 4.12739
  Sterimol/B4: 5.61895  Sterimol/L: 11.7962 
 
 Surface and Volume Properties
  Accessible surface: 384.503  Positive charged surface: 223.212  Negative charged surface: 161.291  Volume: 167
  Hydrophobic surface: 220.652  Hydrophilic surface: 163.851
 
 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.