MMsINC Database Search


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MMsINC code: MMs00480160

Type: Neutral
Formula: C₁₅H₁₇N₃

SMILES:

N1c2c(NCCC1c1ccc(N)cc1)cccc2

InChI:

InChI=1/C15H17N3/c16-12-7-5-11(6-8-12)13-9-10-17-14-3-1-2-4-15(14)18-13/h1-8,13,17-18H,9-10,16H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2833 kcal/mol

Physical Properties
Molecular Weight: 239.322 g/mol	logS: -2.81719	SlogP: 3.3331	Reactive groups: 0

Topological Properties
Globularity: 0.0966566	Sterimol/B1: 3.51834	Sterimol/B2: 3.58459	Sterimol/B3: 3.84936
Sterimol/B4: 6.08942	Sterimol/L: 14.7648

Surface and Volume Properties
Accessible surface: 476.159	Positive charged surface: 326.832	Negative charged surface: 149.326	Volume: 245
Hydrophobic surface: 369.825	Hydrophilic surface: 106.334

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.