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IBS-ZINC05210347

 MMsINC code: MMs01931608
Type: Tautomer
Formula: C19H20N4O5
SMILES:   O=C\1N(C(C)C)C(=O)NC(=O)/C/1=C\NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C19H20N4O5/c1-10(2)23-17(25)13(16(24)22-19(23)28)9-21-15(18(26)27)7-11-8-20-14-6-4-3-5-12(11)14/h3-6,8-10,15,20-21H,7H2,1-2H3,(H,26,27)(H,22,24,28)/b13-9-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.392 g/mol  logS: -3.24043  SlogP: 1.12387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137873  Sterimol/B1: 2.5811  Sterimol/B2: 5.35268  Sterimol/B3: 6.21378
  Sterimol/B4: 6.65333  Sterimol/L: 15.3322 
 
 Surface and Volume Properties
  Accessible surface: 620.318  Positive charged surface: 378.308  Negative charged surface: 238.703  Volume: 344.875
  Hydrophobic surface: 338.186  Hydrophilic surface: 282.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs01931607
IBS-ZINC05210347