MMsINC Database Search


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MMsINC code: MMs00109114

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1C(O)=O)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1543 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -3.95375	SlogP: 3.2461	Reactive groups: 0

Topological Properties
Globularity: 0.0167121	Sterimol/B1: 2.53997	Sterimol/B2: 3.288	Sterimol/B3: 3.95944
Sterimol/B4: 6.72892	Sterimol/L: 17.4055

Surface and Volume Properties
Accessible surface: 534.173	Positive charged surface: 310.132	Negative charged surface: 224.041	Volume: 277.25
Hydrophobic surface: 410.966	Hydrophilic surface: 123.207

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00109115
ASINEX-ZINC00286812