MMsINC Database Search


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MMsINC code: MMs01073821

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

OC(=O)c1ccc(cc1N)Cc1cc(N)c(cc1)C(O)=O

InChI:

InChI=1/C15H14N2O4/c16-12-6-8(1-3-10(12)14(18)19)5-9-2-4-11(15(20)21)13(17)7-9/h1-4,6-7H,5,16-17H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3451 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.88182	SlogP: 1.83817	Reactive groups: 0

Topological Properties
Globularity: 0.134279	Sterimol/B1: 2.93704	Sterimol/B2: 3.37051	Sterimol/B3: 4.38457
Sterimol/B4: 5.6173	Sterimol/L: 14.4429

Surface and Volume Properties
Accessible surface: 494.373	Positive charged surface: 317.346	Negative charged surface: 177.027	Volume: 257.75
Hydrophobic surface: 219.726	Hydrophilic surface: 274.647

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01073822
CHEMSTAR-ZINC00227326