MMsINC Database Search


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MMsINC code: MMs03098844

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

OC(=O)c1cc(N)ccc1-c1ccc(N)cc1C(O)=O

InChI:

InChI=1/C14H12N2O4/c15-7-1-3-9(11(5-7)13(17)18)10-4-2-8(16)6-12(10)14(19)20/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)=88.212 kcal/mol

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

Topological Properties
Globularity: 0.133711	Sterimol/B1: 2.27793	Sterimol/B2: 2.95303	Sterimol/B3: 4.43312
Sterimol/B4: 6.10678	Sterimol/L: 13.7176

Surface and Volume Properties
Accessible surface: 461.574	Positive charged surface: 299.379	Negative charged surface: 161.065	Volume: 238.25
Hydrophobic surface: 199.441	Hydrophilic surface: 262.133

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

MMs03098845
PUBCHEM-ZINC04202493