MMsINC Database Search


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MMsINC code: MMs00097043

Type: Neutral
Formula: C₁₅H₁₀N₂O₄

SMILES:

O=C1N(c2ccccc2C)C(=O)c2c1cc([N+](=O)[O-])cc2

InChI:

InChI=1/C15H10N2O4/c1-9-4-2-3-5-13(9)16-14(18)11-7-6-10(17(20)21)8-12(11)15(16)19/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8182 kcal/mol

Physical Properties
Molecular Weight: 282.255 g/mol	logS: -4.70929	SlogP: 2.70382	Reactive groups: 0

Topological Properties
Globularity: 0.115577	Sterimol/B1: 2.21716	Sterimol/B2: 3.94353	Sterimol/B3: 4.29748
Sterimol/B4: 6.25411	Sterimol/L: 15.4729

Surface and Volume Properties
Accessible surface: 477.8	Positive charged surface: 201.684	Negative charged surface: 276.116	Volume: 244.625
Hydrophobic surface: 327.442	Hydrophilic surface: 150.358

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.