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PUBCHEM-ZINC06437314

 MMsINC code: MMs03727795
Type: Neutral
Formula: C15H18N4O2
SMILES:   O(C)c1ccc(cc1)C(=N)c1nc(OC)nc(N(C)C)c1
InChI:   InChI=1/C15H18N4O2/c1-19(2)13-9-12(17-15(18-13)21-4)14(16)10-5-7-11(20-3)8-6-10/h5-9,16H,1-4H3/b16-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.335 g/mol  logS: -3.6554  SlogP: 1.97597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268244  Sterimol/B1: 2.80495  Sterimol/B2: 3.24592  Sterimol/B3: 3.46974
  Sterimol/B4: 6.99671  Sterimol/L: 16.323 
 
 Surface and Volume Properties
  Accessible surface: 529.865  Positive charged surface: 417.966  Negative charged surface: 111.899  Volume: 280.25
  Hydrophobic surface: 426.281  Hydrophilic surface: 103.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.