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PUBCHEM-ZINC05853867

 MMsINC code: MMs03418467
Type: Neutral
Formula: C16H20N4O2
SMILES:   O(C)c1cc(cc(OC)c1C(C)=C)Cc1cnc(nc1N)N
InChI:   InChI=1/C16H20N4O2/c1-9(2)14-12(21-3)6-10(7-13(14)22-4)5-11-8-19-16(18)20-15(11)17/h6-8H,1,5H2,2-4H3,(H4,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -3.65983  SlogP: 2.28207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18097  Sterimol/B1: 1.969  Sterimol/B2: 5.88453  Sterimol/B3: 5.96853
  Sterimol/B4: 6.12884  Sterimol/L: 14.6207 
 
 Surface and Volume Properties
  Accessible surface: 552.386  Positive charged surface: 435.553  Negative charged surface: 116.834  Volume: 295.5
  Hydrophobic surface: 361.112  Hydrophilic surface: 191.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.