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ASINEX-ZINC00923969

 MMsINC code: MMs00222587
Type: Neutral
Formula: C12H7Cl2N5O
SMILES:   Clc1cc(NC(=O)c2nc3n(n2)C=CC=N3)cc(Cl)c1
InChI:   InChI=1/C12H7Cl2N5O/c13-7-4-8(14)6-9(5-7)16-11(20)10-17-12-15-2-1-3-19(12)18-10/h1-6H,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.128 g/mol  logS: -4.32777  SlogP: 3.0238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0095153  Sterimol/B1: 2.67115  Sterimol/B2: 2.73627  Sterimol/B3: 4.58443
  Sterimol/B4: 4.71318  Sterimol/L: 15.9472 
 
 Surface and Volume Properties
  Accessible surface: 506.556  Positive charged surface: 209.267  Negative charged surface: 297.289  Volume: 246.875
  Hydrophobic surface: 351.621  Hydrophilic surface: 154.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.