MMsINC Database Search


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MMsINC code: MMs00063263

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

o1c(ccc1C)-c1c2CCCCc2nc(N)c1C#N

InChI:

InChI=1/C15H15N3O/c1-9-6-7-13(19-9)14-10-4-2-3-5-12(10)18-15(17)11(14)8-16/h6-7H,2-5H2,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4141 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.90584	SlogP: 2.98264	Reactive groups: 0

Topological Properties
Globularity: 0.0898499	Sterimol/B1: 2.13464	Sterimol/B2: 4.00387	Sterimol/B3: 4.47133
Sterimol/B4: 7.08716	Sterimol/L: 12.4604

Surface and Volume Properties
Accessible surface: 480.683	Positive charged surface: 317.023	Negative charged surface: 163.66	Volume: 248.625
Hydrophobic surface: 335.233	Hydrophilic surface: 145.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.