MMsINC Database Search


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MMsINC code: MMs00609010

Type: Tautomer
Formula: C₁₅H₁₆N₄

SMILES:

n1ccccc1CNc1nc2c(n1CC)cccc2

InChI:

InChI=1/C15H16N4/c1-2-19-14-9-4-3-8-13(14)18-15(19)17-11-12-7-5-6-10-16-12/h3-10H,2,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4208 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -3.08668	SlogP: 3.5961	Reactive groups: 0

Topological Properties
Globularity: 0.0632263	Sterimol/B1: 2.5356	Sterimol/B2: 2.83697	Sterimol/B3: 4.5418
Sterimol/B4: 7.52995	Sterimol/L: 15.8188

Surface and Volume Properties
Accessible surface: 508.286	Positive charged surface: 336.472	Negative charged surface: 171.815	Volume: 257.625
Hydrophobic surface: 434.483	Hydrophilic surface: 73.803

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00609009
CHEMBRIDGE-ZINC00350251