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MMsINC code: MMs01737116

Type: Ionized
Formula: C₁₃H₁₄N₃O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1NC(=O)NC(C)C

InChI:

InChI=1/C13H15N3O3/c1-7(2)14-13(19)16-10-8-5-3-4-6-9(8)15-11(10)12(17)18/h3-7,15H,1-2H3,(H,17,18)(H2,14,16,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.0641 kcal/mol

Physical Properties
Molecular Weight: 260.273 g/mol	logS: -2.75528	SlogP: 1.0613	Reactive groups: 0

Topological Properties
Globularity: 0.0391112	Sterimol/B1: 2.48559	Sterimol/B2: 4.20235	Sterimol/B3: 5.20244
Sterimol/B4: 5.82753	Sterimol/L: 14.1769

Surface and Volume Properties
Accessible surface: 480.655	Positive charged surface: 276.606	Negative charged surface: 198.802	Volume: 241.625
Hydrophobic surface: 293.166	Hydrophilic surface: 187.489

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs01737115
IBS-ZINC00487478