MMsINC Database Search


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MMsINC code: MMs01741496

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C\1N(CC=C)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C17H15N3O3/c1-3-8-20-16(22)13(15(21)18-17(20)23)9-11-10-19(2)14-7-5-4-6-12(11)14/h3-7,9-10H,1,8H2,2H3,(H,18,21,23)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.002 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.38525	SlogP: 2.1853	Reactive groups: 0

Topological Properties
Globularity: 0.171329	Sterimol/B1: 2.48257	Sterimol/B2: 2.59222	Sterimol/B3: 6.37746
Sterimol/B4: 7.78515	Sterimol/L: 14.0418

Surface and Volume Properties
Accessible surface: 533.717	Positive charged surface: 321.481	Negative charged surface: 207.451	Volume: 286.75
Hydrophobic surface: 346.622	Hydrophilic surface: 187.095

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.