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KEYORGANICS-ZINC01393511

 MMsINC code: MMs02101443
Type: Tautomer
Formula: C18H12N6
SMILES:   n12c3c(nc1N=CC=C2c1ccc(-n2ncnc2)cc1)cccc3
InChI:   InChI=1/C18H12N6/c1-2-4-17-15(3-1)22-18-20-10-9-16(24(17)18)13-5-7-14(8-6-13)23-12-19-11-21-23/h1-12H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.336 g/mol  logS: -5.26165  SlogP: 3.03939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658386  Sterimol/B1: 2.52264  Sterimol/B2: 2.9367  Sterimol/B3: 3.77818
  Sterimol/B4: 9.20894  Sterimol/L: 15.1572 
 
 Surface and Volume Properties
  Accessible surface: 526.1  Positive charged surface: 315.857  Negative charged surface: 210.243  Volume: 290.25
  Hydrophobic surface: 364.654  Hydrophilic surface: 161.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02101442
KEYORGANICS-ZINC01393511