MMsINC Database Search


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MMsINC code: MMs02190390

Type: Neutral
Formula: C₁₄H₁₀N₂O₆

SMILES:

Oc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2C(O)=O)ccc1

InChI:

InChI=1/C14H10N2O6/c17-10-3-1-2-8(6-10)15-13(18)11-5-4-9(16(21)22)7-12(11)14(19)20/h1-7,17H,(H,15,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7428 kcal/mol

Physical Properties
Molecular Weight: 302.242 g/mol	logS: -3.75255	SlogP: 2.2509	Reactive groups: 0

Topological Properties
Globularity: 0.0808241	Sterimol/B1: 2.41755	Sterimol/B2: 3.43342	Sterimol/B3: 5.20881
Sterimol/B4: 6.03153	Sterimol/L: 15.697

Surface and Volume Properties
Accessible surface: 502.59	Positive charged surface: 245.871	Negative charged surface: 256.72	Volume: 249.625
Hydrophobic surface: 256.848	Hydrophilic surface: 245.742

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02190391
NANOSIN-ZINC00188337