MMsINC Database Search


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MMsINC code: MMs02192066

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

Oc1c(cccc1[N+](=O)[O-])\C=N\c1ccc(cc1)CC(O)=O

InChI:

InChI=1/C15H12N2O5/c18-14(19)8-10-4-6-12(7-5-10)16-9-11-2-1-3-13(15(11)20)17(21)22/h1-7,9,20H,8H2,(H,18,19)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1828 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -3.76877	SlogP: 2.67807	Reactive groups: 0

Topological Properties
Globularity: 0.0307047	Sterimol/B1: 2.60261	Sterimol/B2: 2.98365	Sterimol/B3: 3.31271
Sterimol/B4: 6.47337	Sterimol/L: 17.1821

Surface and Volume Properties
Accessible surface: 521.752	Positive charged surface: 281.471	Negative charged surface: 240.281	Volume: 264.875
Hydrophobic surface: 308.907	Hydrophilic surface: 212.845

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02192067
NANOSIN-ZINC00262026