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KEYORGANICS-ZINC01395816

 MMsINC code: MMs02102968
Type: Neutral
Formula: C9H11ClN4O
SMILES:   Clc1cc(OCC(NC(N)=N)=N)ccc1
InChI:   InChI=1/C9H11ClN4O/c10-6-2-1-3-7(4-6)15-5-8(11)14-9(12)13/h1-4H,5H2,(H5,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.667 g/mol  logS: -3.07816  SlogP: 1.17914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00788489  Sterimol/B1: 2.33529  Sterimol/B2: 2.41256  Sterimol/B3: 2.82861
  Sterimol/B4: 6.03341  Sterimol/L: 14.1424 
 
 Surface and Volume Properties
  Accessible surface: 437.251  Positive charged surface: 249.174  Negative charged surface: 188.077  Volume: 198.75
  Hydrophobic surface: 249.077  Hydrophilic surface: 188.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02102969
KEYORGANICS-ZINC01395816