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CHEMBRIDGE-ZINC00089482

 MMsINC code: MMs00587186
Type: Tautomer
Formula: C9H12ClN5
SMILES:   Clc1cc(NC(NC(N)=N)=N)ccc1C
InChI:   InChI=1/C9H12ClN5/c1-5-2-3-6(4-7(5)10)14-9(13)15-8(11)12/h2-4H,1H3,(H6,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.75853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.683 g/mol  logS: -3.05899  SlogP: 1.47816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418479  Sterimol/B1: 2.66758  Sterimol/B2: 3.31669  Sterimol/B3: 3.99708
  Sterimol/B4: 4.57205  Sterimol/L: 14.023 
 
 Surface and Volume Properties
  Accessible surface: 423.42  Positive charged surface: 250.491  Negative charged surface: 172.929  Volume: 201.5
  Hydrophobic surface: 229.573  Hydrophilic surface: 193.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs00587185
CHEMBRIDGE-ZINC00089482