MMsINC Database Search


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MMsINC code: MMs02054833

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O=C1N(CC(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(cc1)C

InChI:

InChI=1/C18H17N3O4/c1-12-6-8-14(9-7-12)20-11-13(10-17(20)22)19-18(23)15-4-2-3-5-16(15)21(24)25/h2-9,13H,10-11H2,1H3,(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.395 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.71636	SlogP: 2.43852	Reactive groups: 0

Topological Properties
Globularity: 0.0191121	Sterimol/B1: 2.48052	Sterimol/B2: 3.74789	Sterimol/B3: 3.94645
Sterimol/B4: 5.40223	Sterimol/L: 18.2547

Surface and Volume Properties
Accessible surface: 574.28	Positive charged surface: 313.426	Negative charged surface: 260.854	Volume: 308.625
Hydrophobic surface: 441.477	Hydrophilic surface: 132.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.