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PUBCHEM-ZINC05889104

 MMsINC code: MMs03430743
Type: Neutral
Formula: C17H20N6O3
SMILES:   O(C)c1c(OC)c(OC)ccc1CNc1cc2c(nc(nc2N)N)nc1
InChI:   InChI=1/C17H20N6O3/c1-24-12-5-4-9(13(25-2)14(12)26-3)7-20-10-6-11-15(18)22-17(19)23-16(11)21-8-10/h4-6,8,20H,7H2,1-3H3,(H4,18,19,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.386 g/mol  logS: -4.1836  SlogP: 2.0935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112367  Sterimol/B1: 2.2407  Sterimol/B2: 4.34625  Sterimol/B3: 4.47471
  Sterimol/B4: 6.98102  Sterimol/L: 18.9332 
 
 Surface and Volume Properties
  Accessible surface: 625.406  Positive charged surface: 493.929  Negative charged surface: 126.314  Volume: 330.75
  Hydrophobic surface: 385.293  Hydrophilic surface: 240.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.