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CHEMBRIDGE-ZINC00287687

MMsINC code: MMs00601597

Type: Neutral
Formula: C19H15N3S
SMILES:   s1c2c(nc1-c1cc(NCc3ccncc3)ccc1)cccc2
InChI:   InChI=1/C19H15N3S/c1-2-7-18-17(6-1)22-19(23-18)15-4-3-5-16(12-15)21-13-14-8-10-20-11-9-14/h1-12,21H,13H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.4794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.416 g/mol  logS: -5.06187  SlogP: 5.2368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295113  Sterimol/B1: 3.62156  Sterimol/B2: 3.62378  Sterimol/B3: 4.31579
  Sterimol/B4: 6.00541  Sterimol/L: 18.3119 
 
 Surface and Volume Properties
  Accessible surface: 582.199  Positive charged surface: 349.733  Negative charged surface: 232.466  Volume: 307.5
  Hydrophobic surface: 521.426  Hydrophilic surface: 60.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.