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NCID-ZINC04990996

 MMsINC code: MMs02424917
Type: Neutral
Formula: C8H5ClN4O4
SMILES:   ClCn1ncc2cc([N+](=O)[O-])c([N+](=O)[O-])cc12
InChI:   InChI=1/C8H5ClN4O4/c9-4-11-6-2-8(13(16)17)7(12(14)15)1-5(6)3-10-11/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.605 g/mol  logS: -3.61285  SlogP: 2.3154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0361411  Sterimol/B1: 2.58447  Sterimol/B2: 3.2578  Sterimol/B3: 3.47235
  Sterimol/B4: 6.35358  Sterimol/L: 11.5 
 
 Surface and Volume Properties
  Accessible surface: 409.459  Positive charged surface: 140.218  Negative charged surface: 263.376  Volume: 187.875
  Hydrophobic surface: 162.92  Hydrophilic surface: 246.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.