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MMsINC code: MMs01732194

Type: Tautomer
Formula: C₁₂H₁₆N₄

SMILES:

n1ccc2n(cnc2c1N1CCCCC1)C

InChI:

InChI=1/C12H16N4/c1-15-9-14-11-10(15)5-6-13-12(11)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.299 kcal/mol

Physical Properties
Molecular Weight: 216.288 g/mol	logS: -1.43327	SlogP: 2.3178	Reactive groups: 0

Topological Properties
Globularity: 0.0469072	Sterimol/B1: 3.06067	Sterimol/B2: 3.15887	Sterimol/B3: 3.67461
Sterimol/B4: 5.63838	Sterimol/L: 13.1493

Surface and Volume Properties
Accessible surface: 430.724	Positive charged surface: 369.221	Negative charged surface: 61.5032	Volume: 219.25
Hydrophobic surface: 394.217	Hydrophilic surface: 36.507

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

search links for this molecule:

Parent related molecule:

MMs01732193
IBS-ZINC00197962