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CHEMBLOCK-ZINC04576408

 MMsINC code: MMs00558176
Type: Neutral
Formula: C12H10Cl2N4O2
SMILES:   Clc1cc(ccc1Cl)C(=O)NC(=O)Nc1n[nH]c(c1)C
InChI:   InChI=1/C12H10Cl2N4O2/c1-6-4-10(18-17-6)15-12(20)16-11(19)7-2-3-8(13)9(14)5-7/h2-5H,1H3,(H3,15,16,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.144 g/mol  logS: -4.11267  SlogP: 2.98682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00288417  Sterimol/B1: 2.10262  Sterimol/B2: 2.51181  Sterimol/B3: 2.87835
  Sterimol/B4: 5.88066  Sterimol/L: 17.7739 
 
 Surface and Volume Properties
  Accessible surface: 515.203  Positive charged surface: 232.625  Negative charged surface: 282.577  Volume: 253.625
  Hydrophobic surface: 342.341  Hydrophilic surface: 172.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.