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ENAMINE-ZINC05072597

 MMsINC code: MMs01583702
Type: Tautomer
Formula: C21H15N5
SMILES:   [nH]1c2c(nc1-c1nn(nc1-c1ccccc1)-c1ccccc1)cccc2
InChI:   InChI=1/C21H15N5/c1-3-9-15(10-4-1)19-20(21-22-17-13-7-8-14-18(17)23-21)25-26(24-19)16-11-5-2-6-12-16/h1-14H,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.386 g/mol  logS: -6.52839  SlogP: 4.4776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126636  Sterimol/B1: 2.44294  Sterimol/B2: 2.75004  Sterimol/B3: 2.7864
  Sterimol/B4: 10.2746  Sterimol/L: 17.0007 
 
 Surface and Volume Properties
  Accessible surface: 590.36  Positive charged surface: 316.789  Negative charged surface: 273.571  Volume: 323
  Hydrophobic surface: 531.581  Hydrophilic surface: 58.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01583701
ENAMINE-ZINC05072597