MMsINC Database Search


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MMsINC code: MMs00402300

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O1CCN(CC1)C(=O)Nc1cnc2c(cc(cc2)C)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1332 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.31419	SlogP: 2.11292	Reactive groups: 0

Topological Properties
Globularity: 0.0235386	Sterimol/B1: 2.85235	Sterimol/B2: 3.19211	Sterimol/B3: 3.25283
Sterimol/B4: 5.62495	Sterimol/L: 16.4759

Surface and Volume Properties
Accessible surface: 516.888	Positive charged surface: 380.002	Negative charged surface: 131.566	Volume: 266.125
Hydrophobic surface: 410.386	Hydrophilic surface: 106.502

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.