MMsINC Database Search


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MMsINC code: MMs02219760

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

O=[N+]([O-])c1cc(-c2cc([N+](=O)[O-])ccc2C)c(cc1)C

InChI:

InChI=1/C14H12N2O4/c1-9-3-5-11(15(17)18)7-13(9)14-8-12(16(19)20)6-4-10(14)2/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1646 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -6.33956	SlogP: 3.78684	Reactive groups: 0

Topological Properties
Globularity: 0.194472	Sterimol/B1: 2.4251	Sterimol/B2: 2.51618	Sterimol/B3: 5.43632
Sterimol/B4: 6.80467	Sterimol/L: 13.4505

Surface and Volume Properties
Accessible surface: 464.567	Positive charged surface: 191.244	Negative charged surface: 272.199	Volume: 242.625
Hydrophobic surface: 301.279	Hydrophilic surface: 163.288

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