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IBS-ZINC02131801

MMsINC code: MMs01793107

Type: Ionized
Formula: C₁₉H₁₆N₃O₅-

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)NCC(=O)[O-])C(=O)Nc2c1cccc2

InChI:

InChI=1/C19H17N3O5/c23-16(24)11-20-17(25)15(10-12-6-2-1-3-7-12)22-18(26)13-8-4-5-9-14(13)21-19(22)27/h1-9,15H,10-11H2,(H,20,25)(H,21,27)(H,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7033 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.353 g/mol	logS: -4.09014	SlogP: 0.15167	Reactive groups: 0

Topological Properties
Globularity: 0.184968	Sterimol/B1: 2.32407	Sterimol/B2: 3.60751	Sterimol/B3: 4.71905
Sterimol/B4: 9.06577	Sterimol/L: 16.202

Surface and Volume Properties
Accessible surface: 595.255	Positive charged surface: 311.203	Negative charged surface: 284.052	Volume: 330.25
Hydrophobic surface: 400.221	Hydrophilic surface: 195.034

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

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Parent related molecule:

MMs01793106
IBS-ZINC02131801