MMsINC Database Search


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MMsINC code: MMs00848417

Type: Ionized
Formula: C₁₆H₁₃N₂O₃-

SMILES:

O(C)c1ccc(-n2c3c(nc2C)cc(cc3)C(=O)[O-])cc1

InChI:

InChI=1/C16H14N2O3/c1-10-17-14-9-11(16(19)20)3-8-15(14)18(10)12-4-6-13(21-2)7-5-12/h3-9H,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5555 kcal/mol

Physical Properties
Molecular Weight: 281.291 g/mol	logS: -3.79497	SlogP: 1.70602	Reactive groups: 0

Topological Properties
Globularity: 0.033325	Sterimol/B1: 2.2305	Sterimol/B2: 2.30605	Sterimol/B3: 3.4661
Sterimol/B4: 8.15185	Sterimol/L: 16.3592

Surface and Volume Properties
Accessible surface: 504.477	Positive charged surface: 283.495	Negative charged surface: 220.982	Volume: 264.25
Hydrophobic surface: 379.506	Hydrophilic surface: 124.971

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

search links for this molecule:

Parent related molecule:

MMs00848416
CHEMDIV-ZINC00266835