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CHEMDIV-ZINC02497568

 MMsINC code: MMs00881789
Type: Neutral
Formula: C16H19N5O2
SMILES:   O(C(C)C)c1ccc(OCCn2c3ncnc(N)c3nc2)cc1
InChI:   InChI=1/C16H19N5O2/c1-11(2)23-13-5-3-12(4-6-13)22-8-7-21-10-20-14-15(17)18-9-19-16(14)21/h3-6,9-11H,7-8H2,1-2H3,(H2,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.361 g/mol  logS: -3.94761  SlogP: 2.5411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444842  Sterimol/B1: 2.38107  Sterimol/B2: 3.15477  Sterimol/B3: 3.93185
  Sterimol/B4: 5.88348  Sterimol/L: 18.7097 
 
 Surface and Volume Properties
  Accessible surface: 592.166  Positive charged surface: 432.981  Negative charged surface: 159.185  Volume: 301.25
  Hydrophobic surface: 383.454  Hydrophilic surface: 208.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.