MMsINC Database Search


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

MMsINC code: MMs03432305

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1c(N)c2c(nc1N)cccc2Cc1ccc(cc1)C

InChI:

InChI=1/C16H16N4/c1-10-5-7-11(8-6-10)9-12-3-2-4-13-14(12)15(17)20-16(18)19-13/h2-8H,9H2,1H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3902 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -5.07948	SlogP: 2.69339	Reactive groups: 0

Topological Properties
Globularity: 0.0598989	Sterimol/B1: 3.49863	Sterimol/B2: 3.89242	Sterimol/B3: 4.68271
Sterimol/B4: 4.73862	Sterimol/L: 15.9188

Surface and Volume Properties
Accessible surface: 493.179	Positive charged surface: 320.681	Negative charged surface: 167.489	Volume: 261.375
Hydrophobic surface: 325.551	Hydrophilic surface: 167.628

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.