MMsINC Database Search


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MMsINC code: MMs01957954

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

OC(=O)C(NC(=O)c1ncc2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C15H13N3O3/c1-8(15(20)21)17-14(19)12-6-10-9-4-2-3-5-11(9)18-13(10)7-16-12/h2-8,18H,1H3,(H,17,19)(H,20,21)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3302 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -2.88542	SlogP: 1.919	Reactive groups: 0

Topological Properties
Globularity: 0.0230596	Sterimol/B1: 2.18407	Sterimol/B2: 3.12572	Sterimol/B3: 3.86298
Sterimol/B4: 5.68	Sterimol/L: 17.1102

Surface and Volume Properties
Accessible surface: 515.645	Positive charged surface: 300.813	Negative charged surface: 201.801	Volume: 257.875
Hydrophobic surface: 323.291	Hydrophilic surface: 192.354

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs01957955
IBS-ZINC06624020