MMsINC Database Search


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MMsINC code: MMs02196995

Type: Ionized
Formula: C₁₅H₁₁N₂O₅-

SMILES:

O=C(Nc1cc(ccc1)C(=O)[O-])c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C15H12N2O5/c1-9-7-10(5-6-13(9)17(21)22)14(18)16-12-4-2-3-11(8-12)15(19)20/h2-8H,1H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5759 kcal/mol

Physical Properties
Molecular Weight: 299.262 g/mol	logS: -4.53542	SlogP: 1.51902	Reactive groups: 0

Topological Properties
Globularity: 0.0281579	Sterimol/B1: 2.14212	Sterimol/B2: 3.02611	Sterimol/B3: 3.58649
Sterimol/B4: 5.67646	Sterimol/L: 16.4416

Surface and Volume Properties
Accessible surface: 516.694	Positive charged surface: 216.653	Negative charged surface: 300.04	Volume: 261.125
Hydrophobic surface: 310.655	Hydrophilic surface: 206.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02196994
NANOSIN-ZINC01511433