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NCID-ZINC01665508

 MMsINC code: MMs02301655
Type: Neutral
Formula: C5H8ClN5
SMILES:   Clc1ncnc(N(N)C)c1N
InChI:   InChI=1/C5H8ClN5/c1-11(8)5-3(7)4(6)9-2-10-5/h2H,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.607 g/mol  logS: -1.14182  SlogP: 0.0221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101109  Sterimol/B1: 2.42045  Sterimol/B2: 3.52895  Sterimol/B3: 4.00286
  Sterimol/B4: 4.50072  Sterimol/L: 10.6435 
 
 Surface and Volume Properties
  Accessible surface: 336.069  Positive charged surface: 225.826  Negative charged surface: 110.243  Volume: 147.125
  Hydrophobic surface: 172.501  Hydrophilic surface: 163.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.