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NCID-ZINC04743743

 MMsINC code: MMs02399619
Type: Neutral
Formula: C10H12Cl2N6O2
SMILES:   ClC(Cl)\C=N\N=C\1/NC=2N(C)C(=O)N(C)C(=O)C=2N/1C
InChI:   InChI=1/C10H12Cl2N6O2/c1-16-6-7(14-9(16)15-13-4-5(11)12)17(2)10(20)18(3)8(6)19/h4-5H,1-3H3,(H,14,15)/b13-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.152 g/mol  logS: -2.42332  SlogP: 0.7797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020013  Sterimol/B1: 1.969  Sterimol/B2: 2.51524  Sterimol/B3: 3.35739
  Sterimol/B4: 8.00925  Sterimol/L: 15.769 
 
 Surface and Volume Properties
  Accessible surface: 516.907  Positive charged surface: 335.211  Negative charged surface: 181.696  Volume: 258.875
  Hydrophobic surface: 264.877  Hydrophilic surface: 252.03
 
 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.