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ENAMINE-ZINC05071410

 MMsINC code: MMs01582728
Type: Tautomer
Formula: C20H20N4O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)N\N=C(\C)/c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C20H20N4O3/c1-14(15-4-7-17(8-5-15)24-11-10-21-13-24)22-23-20(25)16-6-9-18(26-2)19(12-16)27-3/h4-13H,1-3H3,(H,23,25)/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -4.26716  SlogP: 3.0435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00342681  Sterimol/B1: 2.07941  Sterimol/B2: 2.37657  Sterimol/B3: 2.51223
  Sterimol/B4: 7.80513  Sterimol/L: 21.6744 
 
 Surface and Volume Properties
  Accessible surface: 654.167  Positive charged surface: 439.559  Negative charged surface: 214.608  Volume: 351.875
  Hydrophobic surface: 541.344  Hydrophilic surface: 112.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01582727
ENAMINE-ZINC05071410