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PUBCHEM-ZINC01002052

 MMsINC code: MMs02753903
Type: Neutral
Formula: C12H11ClN4O2
SMILES:   Clc1cc(\C=N\NC(=O)c2nn(cc2)C)c(O)cc1
InChI:   InChI=1/C12H11ClN4O2/c1-17-5-4-10(16-17)12(19)15-14-7-8-6-9(13)2-3-11(8)18/h2-7,18H,1H3,(H,15,19)/b14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.699 g/mol  logS: -2.39346  SlogP: 1.9022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00406112  Sterimol/B1: 2.0601  Sterimol/B2: 2.50371  Sterimol/B3: 3.024
  Sterimol/B4: 5.71275  Sterimol/L: 16.6685 
 
 Surface and Volume Properties
  Accessible surface: 510.008  Positive charged surface: 295.345  Negative charged surface: 214.663  Volume: 245.25
  Hydrophobic surface: 355.03  Hydrophilic surface: 154.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.