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CHEMBRIDGE-ZINC00272827

 MMsINC code: MMs00599682
Type: Neutral
Formula: C15H16N4O
SMILES:   O(Cc1[nH]c2c(n1)cncc2)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/h4-8H,3,9H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -1.76695  SlogP: 3.06909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219223  Sterimol/B1: 2.11332  Sterimol/B2: 2.47493  Sterimol/B3: 3.46471
  Sterimol/B4: 6.97129  Sterimol/L: 16.2712 
 
 Surface and Volume Properties
  Accessible surface: 519.433  Positive charged surface: 367.439  Negative charged surface: 151.995  Volume: 263.875
  Hydrophobic surface: 433.861  Hydrophilic surface: 85.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00599683
CHEMBRIDGE-ZINC00272827