MMsINC Database Search


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MMsINC code: MMs02203072

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

Oc1ccc(N=Nc2ccc(cc2)C#N)cc1C(C)(C)C

InChI:

InChI=1/C17H17N3O/c1-17(2,3)15-10-14(8-9-16(15)21)20-19-13-6-4-12(11-18)5-7-13/h4-10,21H,1-3H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6493 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.97279	SlogP: 4.97678	Reactive groups: 0

Topological Properties
Globularity: 0.0318382	Sterimol/B1: 2.16544	Sterimol/B2: 3.58257	Sterimol/B3: 3.66448
Sterimol/B4: 7.18434	Sterimol/L: 17.2153

Surface and Volume Properties
Accessible surface: 545.869	Positive charged surface: 307.018	Negative charged surface: 238.851	Volume: 284.25
Hydrophobic surface: 382.768	Hydrophilic surface: 163.101

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: no related molecules available.