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ENAMINE-ZINC05446536

 MMsINC code: MMs01614605
Type: Tautomer
Formula: C9H11ClN4
SMILES:   Clc1cc(ccc1)/C(=N\NC(N)=N)/C
InChI:   InChI=1/C9H11ClN4/c1-6(13-14-9(11)12)7-3-2-4-8(10)5-7/h2-5H,1H3,(H4,11,12,14)/b13-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.668 g/mol  logS: -2.95867  SlogP: 1.54707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00688251  Sterimol/B1: 2.00365  Sterimol/B2: 2.10334  Sterimol/B3: 2.51222
  Sterimol/B4: 6.35104  Sterimol/L: 13.8213 
 
 Surface and Volume Properties
  Accessible surface: 416.017  Positive charged surface: 215.014  Negative charged surface: 201.003  Volume: 194.75
  Hydrophobic surface: 264.826  Hydrophilic surface: 151.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01614604
ENAMINE-ZINC05446536