MMsINC Database Search


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MMsINC code: MMs03295284

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1cn(nc1)C1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C17H15N3/c1-3-7-15-13(5-1)9-10-14-6-2-4-8-16(14)17(15)20-12-18-11-19-20/h1-8,11-12,17H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.901 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -4.25899	SlogP: 3.10984	Reactive groups: 0

Topological Properties
Globularity: 0.124209	Sterimol/B1: 3.03743	Sterimol/B2: 3.70664	Sterimol/B3: 3.78352
Sterimol/B4: 7.56481	Sterimol/L: 12.8264

Surface and Volume Properties
Accessible surface: 463.011	Positive charged surface: 287.922	Negative charged surface: 175.089	Volume: 260.875
Hydrophobic surface: 399.243	Hydrophilic surface: 63.768

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.