MMsINC Database Search


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MMsINC code: MMs00802281

Type: Neutral
Formula: C₂₀H₁₂N₂O₅

SMILES:

O1N=C(\C(=C\c2oc(cc2)-c2ccccc2[N+](=O)[O-])\C1=O)c1ccccc1

InChI:

InChI=1/C20H12N2O5/c23-20-16(19(21-27-20)13-6-2-1-3-7-13)12-14-10-11-18(26-14)15-8-4-5-9-17(15)22(24)25/h1-12H/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.955 kcal/mol

Physical Properties
Molecular Weight: 360.325 g/mol	logS: -7.99399	SlogP: 4.1993	Reactive groups: 0

Topological Properties
Globularity: 0.0394459	Sterimol/B1: 3.38189	Sterimol/B2: 3.82878	Sterimol/B3: 4.10724
Sterimol/B4: 5.26022	Sterimol/L: 17.8242

Surface and Volume Properties
Accessible surface: 570.911	Positive charged surface: 266.651	Negative charged surface: 304.26	Volume: 315.125
Hydrophobic surface: 454.477	Hydrophilic surface: 116.434

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.