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PUBCHEM-ZINC03814908

 MMsINC code: MMs03077075
Type: Neutral
Formula: C16H18N6O2
SMILES:   O(C)c1cc(OC)ccc1NCc1nc2c(nc(nc2N)N)cc1
InChI:   InChI=1/C16H18N6O2/c1-23-10-4-6-11(13(7-10)24-2)19-8-9-3-5-12-14(20-9)15(17)22-16(18)21-12/h3-7,19H,8H2,1-2H3,(H4,17,18,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.36 g/mol  logS: -3.01788  SlogP: 2.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824282  Sterimol/B1: 2.30665  Sterimol/B2: 4.29416  Sterimol/B3: 5.00854
  Sterimol/B4: 7.24045  Sterimol/L: 18.8364 
 
 Surface and Volume Properties
  Accessible surface: 596.388  Positive charged surface: 460.727  Negative charged surface: 135.66  Volume: 303.375
  Hydrophobic surface: 366.08  Hydrophilic surface: 230.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.