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PUBCHEM-ZINC03705736

 MMsINC code: MMs03051488
Type: Neutral
Formula: C15H18N4O3
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nc(nc2NCCc12)N
InChI:   InChI=1/C15H18N4O3/c1-20-10-6-8(7-11(21-2)13(10)22-3)12-9-4-5-17-14(9)19-15(16)18-12/h6-7H,4-5H2,1-3H3,(H3,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.334 g/mol  logS: -3.44827  SlogP: 1.71957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837714  Sterimol/B1: 2.225  Sterimol/B2: 2.31814  Sterimol/B3: 4.39801
  Sterimol/B4: 9.25217  Sterimol/L: 14.2239 
 
 Surface and Volume Properties
  Accessible surface: 539.617  Positive charged surface: 457.974  Negative charged surface: 77.7801  Volume: 282.5
  Hydrophobic surface: 353.324  Hydrophilic surface: 186.293
 
 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: no related molecules available.