MMsINC Database Search


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MMsINC code: MMs00090011

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O(C)c1ccccc1-c1c2CCCCc2nc(N)c1C#N

InChI:

InChI=1/C17H17N3O/c1-21-15-9-5-3-7-12(15)16-11-6-2-4-8-14(11)20-17(19)13(16)10-18/h3,5,7,9H,2,4,6,8H2,1H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.756 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.07538	SlogP: 3.08982	Reactive groups: 0

Topological Properties
Globularity: 0.293846	Sterimol/B1: 2.46609	Sterimol/B2: 4.67756	Sterimol/B3: 6.1441
Sterimol/B4: 7.44634	Sterimol/L: 12.2261

Surface and Volume Properties
Accessible surface: 513.08	Positive charged surface: 363.026	Negative charged surface: 149.803	Volume: 275.75
Hydrophobic surface: 374.803	Hydrophilic surface: 138.277

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.