MMsINC Database Search


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MMsINC code: MMs01279908

Type: Neutral
Formula: C₁₇H₁₃N₂O₃-

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C17H14N2O3/c1-22-14-9-7-12(8-10-14)15-11-16(17(20)21)19(18-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0318 kcal/mol

Physical Properties
Molecular Weight: 293.302 g/mol	logS: -4.36712	SlogP: 1.9114	Reactive groups: 0

Topological Properties
Globularity: 0.0106578	Sterimol/B1: 2.48144	Sterimol/B2: 3.40501	Sterimol/B3: 4.44448
Sterimol/B4: 6.14115	Sterimol/L: 17.09

Surface and Volume Properties
Accessible surface: 522.572	Positive charged surface: 272.997	Negative charged surface: 249.574	Volume: 276.5
Hydrophobic surface: 416.755	Hydrophilic surface: 105.817

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

MMs01279909
ENAMINE-ZINC02657412