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AURORAFEINCHEMIE-ZINC02551530

 MMsINC code: MMs00454237
Type: Neutral
Formula: C12H9Cl2N4O2+
SMILES:   Clc1nc2c(cc(Cl)cc2)c(N[N+]#N)c1C(OCC)=O
InChI:   InChI=1/C12H8Cl2N4O2/c1-2-20-12(19)9-10(17-18-15)7-5-6(13)3-4-8(7)16-11(9)14/h3-5H,2H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.136 g/mol  logS: -4.20011  SlogP: 3.89828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0506173  Sterimol/B1: 2.08588  Sterimol/B2: 4.26161  Sterimol/B3: 4.8205
  Sterimol/B4: 5.34229  Sterimol/L: 14.7172 
 
 Surface and Volume Properties
  Accessible surface: 484.22  Positive charged surface: 201.036  Negative charged surface: 278.059  Volume: 249.375
  Hydrophobic surface: 341.977  Hydrophilic surface: 142.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.