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NANOSIN-ZINC01512479

 MMsINC code: MMs02197376
Type: Neutral
Formula: C16H13N3O
SMILES:   O(C)c1cc2C3=Nc4c(N(C3=Nc2cc1)C)cccc4
InChI:   InChI=1/C16H13N3O/c1-19-14-6-4-3-5-13(14)17-15-11-9-10(20-2)7-8-12(11)18-16(15)19/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.3 g/mol  logS: -4.17687  SlogP: 3.3094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0065563  Sterimol/B1: 2.16434  Sterimol/B2: 2.37549  Sterimol/B3: 2.51314
  Sterimol/B4: 7.35381  Sterimol/L: 15.8769 
 
 Surface and Volume Properties
  Accessible surface: 484.968  Positive charged surface: 334.543  Negative charged surface: 150.424  Volume: 253.125
  Hydrophobic surface: 435.049  Hydrophilic surface: 49.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.