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IBS-ZINC02131723

 MMsINC code: MMs01793088
Type: Neutral
Formula: C16H16N4O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C16H16N4O4/c1-24-7-2-3-10-9(6-7)8-4-5-17-13(12(8)18-10)11-14(21)19-16(23)20-15(11)22/h2-3,6,11,13,17-18H,4-5H2,1H3,(H2,19,20,21,22,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.328 g/mol  logS: -2.49618  SlogP: 0.44097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874536  Sterimol/B1: 3.45831  Sterimol/B2: 3.78038  Sterimol/B3: 4.31177
  Sterimol/B4: 5.23294  Sterimol/L: 16.0528 
 
 Surface and Volume Properties
  Accessible surface: 526.341  Positive charged surface: 360.438  Negative charged surface: 160.796  Volume: 284.625
  Hydrophobic surface: 310.682  Hydrophilic surface: 215.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01793089
IBS-ZINC02131723