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IBS-ZINC02127137

MMsINC code: MMs01791745

Type: Ionized
Formula: C₁₉H₁₆N₃O₅-

SMILES:

O=C1N(C(C(=O)NC(C(=O)[O-])C)c2ccccc2)C(=O)Nc2c1cccc2

InChI:

InChI=1/C19H17N3O5/c1-11(18(25)26)20-16(23)15(12-7-3-2-4-8-12)22-17(24)13-9-5-6-10-14(13)21-19(22)27/h2-11,15H,1H3,(H,20,23)(H,21,27)(H,25,26)/p-1/t11-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8534 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.353 g/mol	logS: -4.35588	SlogP: 0.7657	Reactive groups: 0

Topological Properties
Globularity: 0.184761	Sterimol/B1: 2.2292	Sterimol/B2: 4.23214	Sterimol/B3: 4.79572
Sterimol/B4: 9.54703	Sterimol/L: 15.8129

Surface and Volume Properties
Accessible surface: 586.239	Positive charged surface: 308.705	Negative charged surface: 277.534	Volume: 328.5
Hydrophobic surface: 390.71	Hydrophilic surface: 195.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01791744
IBS-ZINC02127137