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MMsINC code: MMs02581695

Type: Tautomer
Formula: C₁₈H₁₉N₃O₅

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)CC(=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/h4-6,8,21H,7,9H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7421 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -2.03712	SlogP: 1.53784	Reactive groups: 0

Topological Properties
Globularity: 0.0285998	Sterimol/B1: 2.11465	Sterimol/B2: 3.07489	Sterimol/B3: 4.30349
Sterimol/B4: 7.23548	Sterimol/L: 21.3784

Surface and Volume Properties
Accessible surface: 638.803	Positive charged surface: 431.608	Negative charged surface: 207.195	Volume: 332.75
Hydrophobic surface: 446.651	Hydrophilic surface: 192.152

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02581694
OTAVA-ZINC02890584