MMsINC Database Search


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MMsINC code: MMs02004990

Type: Tautomer
Formula: C₁₉H₁₉N₃O₅

SMILES:

O(CCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C19H19N3O5/c1-27-11-10-20-19(24)17(21-18(23)15-7-3-2-4-8-15)13-14-6-5-9-16(12-14)22(25)26/h2-9,12-13H,10-11H2,1H3,(H,20,24)(H,21,23)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.339 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -4.97572	SlogP: 2.1283	Reactive groups: 0

Topological Properties
Globularity: 0.0433271	Sterimol/B1: 2.99092	Sterimol/B2: 3.60788	Sterimol/B3: 5.06231
Sterimol/B4: 8.80818	Sterimol/L: 17.1148

Surface and Volume Properties
Accessible surface: 642.831	Positive charged surface: 363.224	Negative charged surface: 279.607	Volume: 341.125
Hydrophobic surface: 490.518	Hydrophilic surface: 152.313

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02004989
IFLAB-ZINC03055959