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MMsINC code: MMs00451097

Type: Ionized
Formula: C₁₈H₁₄N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H15N3O4/c22-15(20-16(18(24)25)12-6-2-1-3-7-12)10-21-11-19-14-9-5-4-8-13(14)17(21)23/h1-9,11,16H,10H2,(H,20,22)(H,24,25)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1899 kcal/mol

Physical Properties
Molecular Weight: 336.327 g/mol	logS: -4.1785	SlogP: 0.5051	Reactive groups: 0

Topological Properties
Globularity: 0.0899478	Sterimol/B1: 2.56017	Sterimol/B2: 3.27971	Sterimol/B3: 3.95953
Sterimol/B4: 7.78965	Sterimol/L: 15.5064

Surface and Volume Properties
Accessible surface: 566.799	Positive charged surface: 309.211	Negative charged surface: 257.589	Volume: 307.25
Hydrophobic surface: 385.098	Hydrophilic surface: 181.701

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00451096
AURORAFEINCHEMIE-ZINC02129052