MMsINC Database Search


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MMsINC code: MMs01102404

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

O=C1N(c2c(cccc2C)C)C(=O)c2c1cc([N+](=O)[O-])cc2

InChI:

InChI=1/C16H12N2O4/c1-9-4-3-5-10(2)14(9)17-15(19)12-7-6-11(18(21)22)8-13(12)16(17)20/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6651 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -4.86976	SlogP: 3.01224	Reactive groups: 0

Topological Properties
Globularity: 0.117511	Sterimol/B1: 2.24519	Sterimol/B2: 3.99032	Sterimol/B3: 4.2497
Sterimol/B4: 7.26058	Sterimol/L: 15.4866

Surface and Volume Properties
Accessible surface: 496.472	Positive charged surface: 214.742	Negative charged surface: 281.73	Volume: 262.375
Hydrophobic surface: 354.443	Hydrophilic surface: 142.029

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.