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NANOSIN-ZINC04418648

 MMsINC code: MMs02206402
Type: Neutral
Formula: C27H19N3O3
SMILES:   Oc1ccc(cc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccc(cc1)-c1ccc([N+](=O
)[O-])cc1
InChI:   InChI=1/C27H19N3O3/c31-24-16-12-22(13-17-24)27-28-25(20-4-2-1-3-5-20)26(29-27)21-8-6-18(7-9-21)19-10-14-23(15-11-19)30(32)33/h1-17,31H,(H,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.467 g/mol  logS: -10.3198  SlogP: 6.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026543  Sterimol/B1: 2.46214  Sterimol/B2: 2.67834  Sterimol/B3: 3.54576
  Sterimol/B4: 10.652  Sterimol/L: 21.3126 
 
 Surface and Volume Properties
  Accessible surface: 720.694  Positive charged surface: 342.554  Negative charged surface: 367.747  Volume: 412.375
  Hydrophobic surface: 565.123  Hydrophilic surface: 155.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.