MMsINC Database Search


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MMsINC code: MMs00254169

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O=C1N(C)C(=O)N(C)C(=C1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C15H17N3O3/c1-17-12(10-13(19)18(2)15(17)21)14(20)16-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6248 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.50181	SlogP: 0.75297	Reactive groups: 0

Topological Properties
Globularity: 0.0424207	Sterimol/B1: 2.04851	Sterimol/B2: 3.52909	Sterimol/B3: 3.75394
Sterimol/B4: 7.00564	Sterimol/L: 17.3681

Surface and Volume Properties
Accessible surface: 524.96	Positive charged surface: 356.662	Negative charged surface: 168.298	Volume: 273.125
Hydrophobic surface: 418.119	Hydrophilic surface: 106.841

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.