MMsINC Database Search


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MMsINC code: MMs02959883

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

Oc1c2ncccc2c([N+](=O)[O-])cc1C(NC(=O)CC)c1ccccc1

InChI:

InChI=1/C19H17N3O4/c1-2-16(23)21-17(12-7-4-3-5-8-12)14-11-15(22(25)26)13-9-6-10-20-18(13)19(14)24/h3-11,17,24H,2H2,1H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3969 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.52486	SlogP: 3.5597	Reactive groups: 0

Topological Properties
Globularity: 0.259449	Sterimol/B1: 2.2628	Sterimol/B2: 3.16177	Sterimol/B3: 5.74324
Sterimol/B4: 10.8037	Sterimol/L: 13.2809

Surface and Volume Properties
Accessible surface: 583.761	Positive charged surface: 321.996	Negative charged surface: 255.784	Volume: 319.75
Hydrophobic surface: 408.116	Hydrophilic surface: 175.645

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.