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PUBCHEM-ZINC03814963

 MMsINC code: MMs03077123
Type: Neutral
Formula: C16H18N6O2
SMILES:   O(C)c1ccc(OC)cc1CNc1cc2c(nc(nc2N)N)nc1
InChI:   InChI=1/C16H18N6O2/c1-23-11-3-4-13(24-2)9(5-11)7-19-10-6-12-14(17)21-16(18)22-15(12)20-8-10/h3-6,8,19H,7H2,1-2H3,(H4,17,18,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.36 g/mol  logS: -4.13322  SlogP: 2.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836793  Sterimol/B1: 2.46269  Sterimol/B2: 4.09615  Sterimol/B3: 4.56502
  Sterimol/B4: 7.97099  Sterimol/L: 18.0981 
 
 Surface and Volume Properties
  Accessible surface: 587.392  Positive charged surface: 447.983  Negative charged surface: 134.16  Volume: 301.625
  Hydrophobic surface: 350.663  Hydrophilic surface: 236.729
 
 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.