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NANOSIN-ZINC01688243

 MMsINC code: MMs02199085
Type: Neutral
Formula: C14H12N3O4+
SMILES:   O=C(C[n+]1cc(ccc1)C(=O)N)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H11N3O4/c15-14(19)11-2-1-7-16(8-11)9-13(18)10-3-5-12(6-4-10)17(20)21/h1-8H,9H2,(H-,15,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.267 g/mol  logS: -3.13796  SlogP: 1.1305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667846  Sterimol/B1: 2.40496  Sterimol/B2: 3.25193  Sterimol/B3: 4.01352
  Sterimol/B4: 6.21181  Sterimol/L: 16.5829 
 
 Surface and Volume Properties
  Accessible surface: 495.059  Positive charged surface: 259.494  Negative charged surface: 235.565  Volume: 251.75
  Hydrophobic surface: 258.68  Hydrophilic surface: 236.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.