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NCID-ZINC05724129

MMsINC code: MMs02490920

Type: Ionized
Formula: C₁₉H₁₅N₂O₅-

SMILES:

O1C(=NC(\C=N\C(Cc2ccc(O)cc2)C(=O)[O-])C1=O)c1ccccc1

InChI:

InChI=1/C19H16N2O5/c22-14-8-6-12(7-9-14)10-15(18(23)24)20-11-16-19(25)26-17(21-16)13-4-2-1-3-5-13/h1-9,11,15-16,22H,10H2,(H,23,24)/p-1/b20-11+/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.728 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 351.338 g/mol	logS: -4.56877	SlogP: 0.49617	Reactive groups: 0

Topological Properties
Globularity: 0.119386	Sterimol/B1: 3.29069	Sterimol/B2: 3.63309	Sterimol/B3: 5.54626
Sterimol/B4: 7.3921	Sterimol/L: 13.6204

Surface and Volume Properties
Accessible surface: 563.697	Positive charged surface: 296.609	Negative charged surface: 267.089	Volume: 322.25
Hydrophobic surface: 352.279	Hydrophilic surface: 211.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02490919
NCID-ZINC05724129