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MMsINC code: MMs02581694

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O(C(=O)c1[nH]c(C)c(/C(/O)=C/C(=O)C(=O)NCc2cccnc2)c1C)C

InChI:

InChI=1/C18H19N3O5/c1-10-15(11(2)21-16(10)18(25)26-3)13(22)7-14(23)17(24)20-9-12-5-4-6-19-8-12/h4-8,21-22H,9H2,1-3H3,(H,20,24)/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.015 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -2.00375	SlogP: 1.86394	Reactive groups: 1

Topological Properties
Globularity: 0.0331832	Sterimol/B1: 1.969	Sterimol/B2: 3.44879	Sterimol/B3: 4.06618
Sterimol/B4: 7.26951	Sterimol/L: 21.4005

Surface and Volume Properties
Accessible surface: 645.967	Positive charged surface: 440.486	Negative charged surface: 205.482	Volume: 330.375
Hydrophobic surface: 443.887	Hydrophilic surface: 202.08

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

MMs02581698 OTAVA-ZINC02890584	MMs02581696 OTAVA-ZINC02890584	MMs02581697 OTAVA-ZINC02890584
MMs02581695 OTAVA-ZINC02890584