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ENAMINE-ZINC03253448

 MMsINC code: MMs01332084
Type: Tautomer
Formula: C20H15N5
SMILES:   [nH]1c2c(nc1-c1cc3c([nH]nc3C)nc1-c1ccccc1)cccc2
InChI:   InChI=1/C20H15N5/c1-12-14-11-15(19-21-16-9-5-6-10-17(16)22-19)18(23-20(14)25-24-12)13-7-3-2-4-8-13/h2-11H,1H3,(H,21,22)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.375 g/mol  logS: -7.46045  SlogP: 4.47662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366627  Sterimol/B1: 2.90505  Sterimol/B2: 3.35845  Sterimol/B3: 3.63554
  Sterimol/B4: 8.47597  Sterimol/L: 14.9091 
 
 Surface and Volume Properties
  Accessible surface: 555.679  Positive charged surface: 329.262  Negative charged surface: 218.975  Volume: 312.375
  Hydrophobic surface: 460.176  Hydrophilic surface: 95.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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:


MMs01332083
ENAMINE-ZINC03253448