MMsINC Database Search


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MMsINC code: MMs00015713

Type: Neutral
Formula: C₁₅H₁₇N₃

SMILES:

N(C)(C)c1cc(C)c(N=Nc2ccccc2)cc1

InChI:

InChI=1/C15H17N3/c1-12-11-14(18(2)3)9-10-15(12)17-16-13-7-5-4-6-8-13/h4-11H,1-3H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2603 kcal/mol

Physical Properties
Molecular Weight: 239.322 g/mol	logS: -3.36556	SlogP: 4.47642	Reactive groups: 0

Topological Properties
Globularity: 0.00870601	Sterimol/B1: 2.14751	Sterimol/B2: 2.48438	Sterimol/B3: 2.50656
Sterimol/B4: 6.7391	Sterimol/L: 16.2245

Surface and Volume Properties
Accessible surface: 496.853	Positive charged surface: 330.998	Negative charged surface: 165.855	Volume: 256.25
Hydrophobic surface: 496.853	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	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.