MMsINC Database Search


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MMsINC code: MMs01978080

Type: Neutral
Formula: C₁₅H₁₂N₂O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1cc(ccc1)C(=O)C

InChI:

InChI=1/C15H12N2O4/c1-10(18)11-3-2-4-13(7-11)16-9-12-8-14(17(20)21)5-6-15(12)19/h2-9,19H,1H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.625 kcal/mol

Physical Properties
Molecular Weight: 284.271 g/mol	logS: -4.05017	SlogP: 3.2536	Reactive groups: 0

Topological Properties
Globularity: 0.0286809	Sterimol/B1: 2.45051	Sterimol/B2: 3.57205	Sterimol/B3: 3.63976
Sterimol/B4: 4.94991	Sterimol/L: 16.899

Surface and Volume Properties
Accessible surface: 511.426	Positive charged surface: 250.783	Negative charged surface: 260.644	Volume: 256.125
Hydrophobic surface: 338.031	Hydrophilic surface: 173.395

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.