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ENAMINE-ZINC04485250

 MMsINC code: MMs01541490
Type: Tautomer
Formula: C20H17N3O3
SMILES:   O(C(=O)c1nc2n(c1)C=CC=C2)C(C(=O)c1c2c([nH]c1C)cccc2)C
InChI:   InChI=1/C20H17N3O3/c1-12-18(14-7-3-4-8-15(14)21-12)19(24)13(2)26-20(25)16-11-23-10-6-5-9-17(23)22-16/h3-11,13,21H,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -4.18012  SlogP: 3.59852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052034  Sterimol/B1: 2.33521  Sterimol/B2: 3.56863  Sterimol/B3: 4.22254
  Sterimol/B4: 7.61137  Sterimol/L: 19.3073 
 
 Surface and Volume Properties
  Accessible surface: 608.46  Positive charged surface: 318.894  Negative charged surface: 285.796  Volume: 327.5
  Hydrophobic surface: 465.587  Hydrophilic surface: 142.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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MMs01541489
ENAMINE-ZINC04485250