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NCID-ZINC01645547

 MMsINC code: MMs02286379
Type: Neutral
Formula: C14H10ClN3O3
SMILES:   Clc1ccccc1Cn1nc(O)c2cc([N+](=O)[O-])ccc12
InChI:   InChI=1/C14H10ClN3O3/c15-12-4-2-1-3-9(12)8-17-13-6-5-10(18(20)21)7-11(13)14(19)16-17/h1-7H,8H2,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.705 g/mol  logS: -4.80334  SlogP: 3.6182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11092  Sterimol/B1: 2.54579  Sterimol/B2: 2.8385  Sterimol/B3: 4.32428
  Sterimol/B4: 7.153  Sterimol/L: 13.6726 
 
 Surface and Volume Properties
  Accessible surface: 488.348  Positive charged surface: 206.474  Negative charged surface: 276.587  Volume: 256.25
  Hydrophobic surface: 319.894  Hydrophilic surface: 168.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.