MMsINC Database Search


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MMsINC code: MMs00412891

Type: Ionized
Formula: C₁₆H₁₁N₂O₆-

SMILES:

O=C(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1

InChI:

InChI=1/C16H12N2O6/c1-9(19)10-2-4-11(5-3-10)17-15(20)13-7-6-12(18(23)24)8-14(13)16(21)22/h2-8H,1H3,(H,17,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7176 kcal/mol

Physical Properties
Molecular Weight: 327.272 g/mol	logS: -4.68722	SlogP: 1.4132	Reactive groups: 0

Topological Properties
Globularity: 0.00966221	Sterimol/B1: 2.64138	Sterimol/B2: 2.98944	Sterimol/B3: 3.25474
Sterimol/B4: 5.48787	Sterimol/L: 18.1496

Surface and Volume Properties
Accessible surface: 537.342	Positive charged surface: 226.761	Negative charged surface: 310.581	Volume: 277
Hydrophobic surface: 316.845	Hydrophilic surface: 220.497

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00412890
ASINEX-ZINC04955091