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NANOSIN-ZINC01480523

 MMsINC code: MMs02193893
Type: Tautomer
Formula: C19H14N6O4
SMILES:   O=C/1Nc2c(cccc2)\C\1=N/NC(=O)\C=C(\O)/N\N=C\1/c2c(NC/1=O)ccc
c2
InChI:   InChI=1/C19H14N6O4/c26-14(22-24-16-10-5-1-3-7-12(10)20-18(16)28)9-15(27)23-25-17-11-6-2-4-8-13(11)21-19(17)29/h1-9,22,26H,(H,23,27)(H,20,24,28)(H,21,25,29)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.359 g/mol  logS: -4.89808  SlogP: 0.8044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00330364  Sterimol/B1: 2.32976  Sterimol/B2: 2.64033  Sterimol/B3: 4.35903
  Sterimol/B4: 6.29848  Sterimol/L: 20.6024 
 
 Surface and Volume Properties
  Accessible surface: 640.137  Positive charged surface: 357.281  Negative charged surface: 282.856  Volume: 335.75
  Hydrophobic surface: 365.792  Hydrophilic surface: 274.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02193892
NANOSIN-ZINC01480523