MMsINC Database Search


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MMsINC code: MMs00503246

Type: Neutral
Formula: C₁₅H₁₂N₂O₄

SMILES:

Oc1c(cccc1[N+](=O)[O-])\C=N\c1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8798 kcal/mol

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

Topological Properties
Globularity: 0.0286932	Sterimol/B1: 2.35537	Sterimol/B2: 3.43799	Sterimol/B3: 3.82671
Sterimol/B4: 5.28104	Sterimol/L: 15.7646

Surface and Volume Properties
Accessible surface: 505.772	Positive charged surface: 255.523	Negative charged surface: 250.249	Volume: 259.5
Hydrophobic surface: 347.763	Hydrophilic surface: 158.009

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.