MMsINC Database Search


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MMsINC code: MMs00790203

Type: Neutral
Formula: C₁₅H₁₂N₂O₄

SMILES:

o1c2cc([N+](=O)[O-])ccc2nc1-c1ccc(OCC)cc1

InChI:

InChI=1/C15H12N2O4/c1-2-20-12-6-3-10(4-7-12)15-16-13-8-5-11(17(18)19)9-14(13)21-15/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3787 kcal/mol

Physical Properties
Molecular Weight: 284.271 g/mol	logS: -5.86837	SlogP: 3.8017	Reactive groups: 0

Topological Properties
Globularity: 0.00455284	Sterimol/B1: 2.37536	Sterimol/B2: 2.37583	Sterimol/B3: 3.97678
Sterimol/B4: 4.5314	Sterimol/L: 18.3998

Surface and Volume Properties
Accessible surface: 520.138	Positive charged surface: 277.267	Negative charged surface: 242.87	Volume: 253.5
Hydrophobic surface: 366.987	Hydrophilic surface: 153.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.