MMsINC Database Search


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MMsINC code: MMs03081965

Type: Tautomer
Formula: C₁₆H₁₇N₃O₃

SMILES:

O=C(c1ccc(N(C)C)cc1)c1cc([nH]c1)\C=C/C(=O)NO

InChI:

InChI=1/C16H17N3O3/c1-19(2)14-6-3-11(4-7-14)16(21)12-9-13(17-10-12)5-8-15(20)18-22/h3-10,17,22H,1-2H3,(H,18,20)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.375 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.54257	SlogP: 1.8303	Reactive groups: 0

Topological Properties
Globularity: 0.0187929	Sterimol/B1: 2.80798	Sterimol/B2: 2.91632	Sterimol/B3: 3.00224
Sterimol/B4: 7.11735	Sterimol/L: 16.6158

Surface and Volume Properties
Accessible surface: 550.359	Positive charged surface: 354.857	Negative charged surface: 195.502	Volume: 284.25
Hydrophobic surface: 373.642	Hydrophilic surface: 176.717

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs03081964
PUBCHEM-ZINC03873545