MMsINC Database Search


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MMsINC code: MMs00305543

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O=[N+]([O-])c1ccccc1C1Nc2c(C3C1CC=C3)cccc2[N+](=O)[O-]

InChI:

InChI=1/C18H15N3O4/c22-20(23)15-9-2-1-5-14(15)17-12-7-3-6-11(12)13-8-4-10-16(21(24)25)18(13)19-17/h1-6,8-12,17,19H,7H2/t11-,12+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.237 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -5.20104	SlogP: 4.425	Reactive groups: 0

Topological Properties
Globularity: 0.151475	Sterimol/B1: 2.31047	Sterimol/B2: 4.87592	Sterimol/B3: 5.63236
Sterimol/B4: 6.3282	Sterimol/L: 14.0159

Surface and Volume Properties
Accessible surface: 506.752	Positive charged surface: 242.83	Negative charged surface: 263.922	Volume: 293.75
Hydrophobic surface: 346.554	Hydrophilic surface: 160.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.