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CHEMBRIDGE-ZINC00272827

 MMsINC code: MMs00599683
Type: Tautomer
Formula: C15H16N4O
SMILES:   O(Cc1nc2-c(n1)c[nH]cc2)c1ccc(nc1CC)C
InChI:   InChI=1/C15H16N4O/c1-3-11-14(5-4-10(2)17-11)20-9-15-18-12-6-7-16-8-13(12)19-15/h4-8,16H,3,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -1.76695  SlogP: 3.02069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201761  Sterimol/B1: 2.11259  Sterimol/B2: 2.48249  Sterimol/B3: 3.46302
  Sterimol/B4: 7.00935  Sterimol/L: 16.7549 
 
 Surface and Volume Properties
  Accessible surface: 535.025  Positive charged surface: 340.678  Negative charged surface: 194.347  Volume: 262.625
  Hydrophobic surface: 435.542  Hydrophilic surface: 99.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00599682
CHEMBRIDGE-ZINC00272827