MMsINC Database Search


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MMsINC code: MMs02120180

Type: Neutral
Formula: C₁₆H₁₂N₄O₄

SMILES:

O1CCOc2c1cc(Nc1ncnc3c1cc([N+](=O)[O-])cc3)cc2

InChI:

InChI=1/C16H12N4O4/c21-20(22)11-2-3-13-12(8-11)16(18-9-17-13)19-10-1-4-14-15(7-10)24-6-5-23-14/h1-4,7-9H,5-6H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.362 kcal/mol

Physical Properties
Molecular Weight: 324.296 g/mol	logS: -5.10583	SlogP: 3.0528	Reactive groups: 0

Topological Properties
Globularity: 0.0256163	Sterimol/B1: 2.14029	Sterimol/B2: 2.76445	Sterimol/B3: 3.81097
Sterimol/B4: 6.93246	Sterimol/L: 16.7882

Surface and Volume Properties
Accessible surface: 530.493	Positive charged surface: 309.713	Negative charged surface: 214.662	Volume: 278.625
Hydrophobic surface: 355.412	Hydrophilic surface: 175.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.