MMsINC Database Search


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MMsINC code: MMs00061192

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1c2n(nc(c2c(C)c(C)c1C)C)-c1ccccc1

InChI:

InChI=1/C16H17N3/c1-10-11(2)15-13(4)18-19(16(15)17-12(10)3)14-8-6-5-7-9-14/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.406 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.62556	SlogP: 3.65418	Reactive groups: 0

Topological Properties
Globularity: 0.0377134	Sterimol/B1: 2.61764	Sterimol/B2: 2.9155	Sterimol/B3: 3.71996
Sterimol/B4: 7.38751	Sterimol/L: 13.6511

Surface and Volume Properties
Accessible surface: 485.657	Positive charged surface: 287.643	Negative charged surface: 192.685	Volume: 260.5
Hydrophobic surface: 471.617	Hydrophilic surface: 14.04

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.