MMsINC Database Search


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MMsINC code: MMs02631813

Type: Ionized
Formula: C₁₇H₁₁N₂O₄-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H12N2O4/c1-10-5-6-15-13(7-10)14(17(20)21)9-16(18-15)11-3-2-4-12(8-11)19(22)23/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.707 kcal/mol

Physical Properties
Molecular Weight: 307.285 g/mol	logS: -5.8626	SlogP: 2.48192	Reactive groups: 0

Topological Properties
Globularity: 0.0299736	Sterimol/B1: 2.81426	Sterimol/B2: 3.39198	Sterimol/B3: 4.14699
Sterimol/B4: 6.65051	Sterimol/L: 15.5309

Surface and Volume Properties
Accessible surface: 520.123	Positive charged surface: 218.481	Negative charged surface: 292.287	Volume: 272.875
Hydrophobic surface: 338.75	Hydrophilic surface: 181.373

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02631812
PUBCHEM-ZINC00076299