MMsINC Database Search


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MMsINC code: MMs00802351

Type: Neutral
Formula: C₁₉H₁₇N₃O₅

SMILES:

O=C1NC(=O)NC(=O)C1=Cc1cc(n(c1C)-c1cccc(C(O)=O)c1C)C

InChI:

InChI=1/C19H17N3O5/c1-9-7-12(8-14-16(23)20-19(27)21-17(14)24)11(3)22(9)15-6-4-5-13(10(15)2)18(25)26/h4-8H,1-3H3,(H,25,26)(H2,20,21,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8918 kcal/mol

Physical Properties
Molecular Weight: 367.361 g/mol	logS: -3.72884	SlogP: 1.85016	Reactive groups: 0

Topological Properties
Globularity: 0.104203	Sterimol/B1: 2.3397	Sterimol/B2: 2.46207	Sterimol/B3: 5.89685
Sterimol/B4: 6.75473	Sterimol/L: 17.7557

Surface and Volume Properties
Accessible surface: 573.888	Positive charged surface: 343.182	Negative charged surface: 230.706	Volume: 328.875
Hydrophobic surface: 305.57	Hydrophilic surface: 268.318

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00802352
CHEMBRIDGE-ZINC04845925