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ENAMINE-ZINC03240397

 MMsINC code: MMs01324444
Type: Neutral
Formula: C18H14N4O3
SMILES:   Oc1c(ccc(O)c1O)-c1[nH]ncc1-c1nn(cc1)-c1ccccc1
InChI:   InChI=1/C18H14N4O3/c23-15-7-6-12(17(24)18(15)25)16-13(10-19-20-16)14-8-9-22(21-14)11-4-2-1-3-5-11/h1-10,23-25H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.335 g/mol  logS: -3.67934  SlogP: 3.0462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979051  Sterimol/B1: 3.38198  Sterimol/B2: 4.23648  Sterimol/B3: 5.44585
  Sterimol/B4: 6.51429  Sterimol/L: 13.7824 
 
 Surface and Volume Properties
  Accessible surface: 533.862  Positive charged surface: 298.103  Negative charged surface: 232.663  Volume: 302.5
  Hydrophobic surface: 334.302  Hydrophilic surface: 199.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.