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TOSLAB-ZINC04478191

 MMsINC code: MMs03948878
Type: Ionized
Formula: C17H14N5O2-
SMILES:   O=C([O-])c1cc(N\N=C\2/C(=NNC/2=N)c2ccc(cc2)C)ccc1
InChI:   InChI=1/C17H15N5O2/c1-10-5-7-11(8-6-10)14-15(16(18)22-20-14)21-19-13-4-2-3-12(9-13)17(23)24/h2-9,19H,1H3,(H,23,24)(H2,18,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.332 g/mol  logS: -5.06969  SlogP: 1.11119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702974  Sterimol/B1: 2.10103  Sterimol/B2: 2.85061  Sterimol/B3: 3.12469
  Sterimol/B4: 10.5226  Sterimol/L: 13.7802 
 
 Surface and Volume Properties
  Accessible surface: 533.595  Positive charged surface: 271.99  Negative charged surface: 261.605  Volume: 299
  Hydrophobic surface: 308.42  Hydrophilic surface: 225.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs03948877
TOSLAB-ZINC04478191