MMsINC Database Search


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MMsINC code: MMs00458398

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

OC(=O)c1cc(N)c(cc1)-c1ccc(cc1N)C(O)=O

InChI:

InChI=1/C14H12N2O4/c15-11-5-7(13(17)18)1-3-9(11)10-4-2-8(14(19)20)6-12(10)16/h1-6H,15-16H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4408 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -3.19182	SlogP: 1.9144	Reactive groups: 0

Topological Properties
Globularity: 0.0687658	Sterimol/B1: 2.27772	Sterimol/B2: 2.64321	Sterimol/B3: 3.86322
Sterimol/B4: 5.08644	Sterimol/L: 15.8881

Surface and Volume Properties
Accessible surface: 470.533	Positive charged surface: 278.352	Negative charged surface: 191.052	Volume: 240
Hydrophobic surface: 193.059	Hydrophilic surface: 277.474

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

MMs00458399
AURORAFEINCHEMIE-ZINC03953768