MMsINC Database Search


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MMsINC code: MMs01792780

Type: Ionized
Formula: C₁₅H₁₆N₃O₅-

SMILES:

O=C1N(CC(=O)NC(C(C)C)C(=O)[O-])C(=O)Nc2c1cccc2

InChI:

InChI=1/C15H17N3O5/c1-8(2)12(14(21)22)17-11(19)7-18-13(20)9-5-3-4-6-10(9)16-15(18)23/h3-6,8,12H,7H2,1-2H3,(H,16,23)(H,17,19)(H,21,22)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3548 kcal/mol

Physical Properties
Molecular Weight: 318.309 g/mol	logS: -2.99152	SlogP: -0.435	Reactive groups: 0

Topological Properties
Globularity: 0.068784	Sterimol/B1: 2.50792	Sterimol/B2: 3.83539	Sterimol/B3: 4.78395
Sterimol/B4: 4.82781	Sterimol/L: 16.1221

Surface and Volume Properties
Accessible surface: 533.486	Positive charged surface: 300.939	Negative charged surface: 232.548	Volume: 286.125
Hydrophobic surface: 296.595	Hydrophilic surface: 236.891

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

search links for this molecule:

Parent related molecule:

MMs01792779
IBS-ZINC02130707