MMsINC Database Search


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MMsINC code: MMs00920282

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)N1CCN(CC1)C

InChI:

InChI=1/C15H17N3O3/c1-17-6-8-18(9-7-17)15(20)12-10-14(21-16-12)11-4-2-3-5-13(11)19/h2-5,10,19H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.452 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.30425	SlogP: 1.4348	Reactive groups: 0

Topological Properties
Globularity: 0.0586239	Sterimol/B1: 2.43929	Sterimol/B2: 3.06196	Sterimol/B3: 4.7067
Sterimol/B4: 4.90365	Sterimol/L: 17.225

Surface and Volume Properties
Accessible surface: 517.986	Positive charged surface: 369.296	Negative charged surface: 148.69	Volume: 270.875
Hydrophobic surface: 418.208	Hydrophilic surface: 99.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00920283
CHEMDIV-ZINC03908527