MMsINC Database Search


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MMsINC code: MMs01890765

Type: Neutral
Formula: C₁₄H₁₀N₂O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1C(=O)\C=C\c1cccnc1

InChI:

InChI=1/C14H10N2O4/c17-13(5-3-10-2-1-7-15-9-10)12-8-11(16(19)20)4-6-14(12)18/h1-9,18H/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3761 kcal/mol

Physical Properties
Molecular Weight: 270.244 g/mol	logS: -3.13365	SlogP: 2.5915	Reactive groups: 1

Topological Properties
Globularity: 0.00158325	Sterimol/B1: 2.13779	Sterimol/B2: 2.19996	Sterimol/B3: 4.54081
Sterimol/B4: 5.33028	Sterimol/L: 14.7794

Surface and Volume Properties
Accessible surface: 482.748	Positive charged surface: 241.649	Negative charged surface: 241.098	Volume: 239.75
Hydrophobic surface: 311.764	Hydrophilic surface: 170.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.