MMsINC Database Search


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MMsINC code: MMs03001620

Type: Neutral
Formula: C₁₄H₁₀N₂O₆

SMILES:

Oc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1C(O)=O

InChI:

InChI=1/C14H10N2O6/c17-12-4-2-1-3-11(12)15-13(18)9-6-5-8(16(21)22)7-10(9)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)=96.8959 kcal/mol

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

Topological Properties
Globularity: 0.0932266	Sterimol/B1: 2.42682	Sterimol/B2: 4.32811	Sterimol/B3: 5.24521
Sterimol/B4: 5.49722	Sterimol/L: 15.6742

Surface and Volume Properties
Accessible surface: 492.177	Positive charged surface: 245.963	Negative charged surface: 246.214	Volume: 250.125
Hydrophobic surface: 258.51	Hydrophilic surface: 233.667

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03001621
PUBCHEM-ZINC03150090