MMsINC Database Search


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MMsINC code: MMs00630529

Type: Tautomer
Formula: C₁₆H₁₇N₃

SMILES:

n1c2c(n(CCC)c1Nc1ccccc1)cccc2

InChI:

InChI=1/C16H17N3/c1-2-12-19-15-11-7-6-10-14(15)18-16(19)17-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3113 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.44963	SlogP: 4.4563	Reactive groups: 0

Topological Properties
Globularity: 0.0618706	Sterimol/B1: 2.10069	Sterimol/B2: 2.46839	Sterimol/B3: 3.5143
Sterimol/B4: 9.69707	Sterimol/L: 13.7885

Surface and Volume Properties
Accessible surface: 506.664	Positive charged surface: 311.068	Negative charged surface: 195.597	Volume: 260.875
Hydrophobic surface: 454.759	Hydrophilic surface: 51.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00630528
CHEMBRIDGE-ZINC00508254