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PUBCHEM-ZINC06591059

MMsINC code: MMs03810143

Type: Ionized
Formula: C₂₁H₁₈N₃O₅-

SMILES:

OC=1N(c2ccccc2C)C(=O)NC(=O)C=1/C(=N/c1cc(ccc1)C(=O)[O-])/CC

InChI:

InChI=1/C21H19N3O5/c1-3-15(22-14-9-6-8-13(11-14)20(27)28)17-18(25)23-21(29)24(19(17)26)16-10-5-4-7-12(16)2/h4-11,26H,3H2,1-2H3,(H,27,28)(H,23,25,29)/p-1/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0793 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.391 g/mol	logS: -4.95323	SlogP: 2.36702	Reactive groups: 0

Topological Properties
Globularity: 0.312871	Sterimol/B1: 1.97053	Sterimol/B2: 2.43074	Sterimol/B3: 6.86404
Sterimol/B4: 10.1896	Sterimol/L: 12.3912

Surface and Volume Properties
Accessible surface: 591.036	Positive charged surface: 310.903	Negative charged surface: 280.133	Volume: 359
Hydrophobic surface: 368.115	Hydrophilic surface: 222.921

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03810142
PUBCHEM-ZINC06591059