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ASINEX-ZINC00027705

MMsINC code: MMs00059424

Type: Neutral
Formula: C15H9ClN2O5
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C=1OC(=O)/C(/N=1)=C\c1oc(cc1)C
InChI:   InChI=1/C15H9ClN2O5/c1-8-2-4-10(22-8)7-12-15(19)23-14(17-12)9-3-5-11(16)13(6-9)18(20)21/h2-7H,1H3/b12-7+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.699 g/mol  logS: -6.64649  SlogP: 3.49412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00257162  Sterimol/B1: 2.10335  Sterimol/B2: 2.51201  Sterimol/B3: 3.08454
  Sterimol/B4: 6.12283  Sterimol/L: 17.3278 
 
 Surface and Volume Properties
  Accessible surface: 533.372  Positive charged surface: 234.465  Negative charged surface: 298.908  Volume: 274.625
  Hydrophobic surface: 391.786  Hydrophilic surface: 141.586
 
 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.