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APOLLO-ZINC00160813

 MMsINC code: MMs00045940
Type: Neutral
Formula: C10H8ClN3O3
SMILES:   ClCc1onc(n1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H8ClN3O3/c11-6-10-12-9(13-17-10)5-7-1-3-8(4-2-7)14(15)16/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.645 g/mol  logS: -3.66189  SlogP: 2.57377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114986  Sterimol/B1: 2.64529  Sterimol/B2: 2.97472  Sterimol/B3: 3.98966
  Sterimol/B4: 5.29543  Sterimol/L: 14.7711 
 
 Surface and Volume Properties
  Accessible surface: 446.284  Positive charged surface: 185.124  Negative charged surface: 261.16  Volume: 207.375
  Hydrophobic surface: 233.595  Hydrophilic surface: 212.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.