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ENAMINE-ZINC06590623

 MMsINC code: MMs01681842
Type: Neutral
Formula: C20H16N4O5
SMILES:   o1nc(nc1CN1C(=O)C(NC1=O)(C)c1cc2OCOc2cc1)-c1ccccc1
InChI:   InChI=1/C20H16N4O5/c1-20(13-7-8-14-15(9-13)28-11-27-14)18(25)24(19(26)22-20)10-16-21-17(23-29-16)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,22,26)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=82.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.371 g/mol  logS: -5.65145  SlogP: 3.0104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122656  Sterimol/B1: 2.92928  Sterimol/B2: 3.79255  Sterimol/B3: 4.41985
  Sterimol/B4: 9.0213  Sterimol/L: 15.6254 
 
 Surface and Volume Properties
  Accessible surface: 635.262  Positive charged surface: 370.318  Negative charged surface: 264.944  Volume: 341.625
  Hydrophobic surface: 427.655  Hydrophilic surface: 207.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.