MMsINC Database Search


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MMsINC code: MMs00066702

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

O=C1N(C(=O)c2c1cc([N+](=O)[O-])cc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H12N2O4/c1-9-3-4-11(7-10(9)2)17-15(19)13-6-5-12(18(21)22)8-14(13)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)=96.9819 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -5.49666	SlogP: 3.01224	Reactive groups: 0

Topological Properties
Globularity: 0.00584178	Sterimol/B1: 2.10255	Sterimol/B2: 2.51213	Sterimol/B3: 3.38221
Sterimol/B4: 5.12799	Sterimol/L: 16.3687

Surface and Volume Properties
Accessible surface: 501.91	Positive charged surface: 229.73	Negative charged surface: 272.18	Volume: 261.375
Hydrophobic surface: 349.758	Hydrophilic surface: 152.152

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.