MMsINC Database Search


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MMsINC code: MMs01998541

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O=C1N(C)C(=O)N(C)C(NC(=O)c2cc(cc(c2)C)C)=C1

InChI:

InChI=1/C15H17N3O3/c1-9-5-10(2)7-11(6-9)14(20)16-12-8-13(19)18(4)15(21)17(12)3/h5-8H,1-4H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5507 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -3.44414	SlogP: 1.39844	Reactive groups: 0

Topological Properties
Globularity: 0.06304	Sterimol/B1: 2.28496	Sterimol/B2: 3.30832	Sterimol/B3: 4.22517
Sterimol/B4: 7.19079	Sterimol/L: 15.3117

Surface and Volume Properties
Accessible surface: 517.267	Positive charged surface: 343.935	Negative charged surface: 173.332	Volume: 271.5
Hydrophobic surface: 405.427	Hydrophilic surface: 111.84

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.