MMsINC Database Search


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MMsINC code: MMs00086039

Type: Neutral
Formula: C₁₅H₁₇N₃

SMILES:

n1c(nc(N2CCCC2)cc1C)-c1ccccc1

InChI:

InChI=1/C15H17N3/c1-12-11-14(18-9-5-6-10-18)17-15(16-12)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1346 kcal/mol

Physical Properties
Molecular Weight: 239.322 g/mol	logS: -4.07784	SlogP: 3.05222	Reactive groups: 0

Topological Properties
Globularity: 0.042044	Sterimol/B1: 1.969	Sterimol/B2: 3.00279	Sterimol/B3: 3.27273
Sterimol/B4: 8.9941	Sterimol/L: 13.5657

Surface and Volume Properties
Accessible surface: 486.107	Positive charged surface: 325.111	Negative charged surface: 155.686	Volume: 251.125
Hydrophobic surface: 443.948	Hydrophilic surface: 42.159

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.