MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02751546

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1c2c(n(CCC)c1\N=C\c1cccnc1)cccc2

InChI:

InChI=1/C16H16N4/c1-2-10-20-15-8-4-3-7-14(15)19-16(20)18-12-13-6-5-9-17-11-13/h3-9,11-12H,2,10H2,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8987 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -3.49591	SlogP: 3.8583	Reactive groups: 0

Topological Properties
Globularity: 0.0239748	Sterimol/B1: 2.0437	Sterimol/B2: 2.42084	Sterimol/B3: 3.10726
Sterimol/B4: 9.3248	Sterimol/L: 15.7641

Surface and Volume Properties
Accessible surface: 521.872	Positive charged surface: 355.336	Negative charged surface: 166.536	Volume: 269.875
Hydrophobic surface: 437.753	Hydrophilic surface: 84.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules: no related molecules available.