MMsINC Database Search


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MMsINC code: MMs00756214

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O=Cc1c2cc([N+](=O)[O-])ccc2n(Cc2ccccc2)c1C

InChI:

InChI=1/C17H14N2O3/c1-12-16(11-20)15-9-14(19(21)22)7-8-17(15)18(12)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8779 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.44642	SlogP: 3.98512	Reactive groups: 1

Topological Properties
Globularity: 0.121545	Sterimol/B1: 2.62374	Sterimol/B2: 3.29623	Sterimol/B3: 3.95242
Sterimol/B4: 7.86516	Sterimol/L: 13.7843

Surface and Volume Properties
Accessible surface: 501.777	Positive charged surface: 235.117	Negative charged surface: 260.845	Volume: 276.25
Hydrophobic surface: 350.383	Hydrophilic surface: 151.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.