MMsINC Database Search


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

MMsINC code: MMs00345865

Type: Neutral
Formula: C₁₅H₁₆N₆

SMILES:

n12ncnc1NC(N)=C(C#N)C2c1ccc(cc1)C(C)C

InChI:

InChI=1/C15H16N6/c1-9(2)10-3-5-11(6-4-10)13-12(7-16)14(17)20-15-18-8-19-21(13)15/h3-6,8-9,13H,17H2,1-2H3,(H,18,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1252 kcal/mol

Physical Properties
Molecular Weight: 280.335 g/mol	logS: -4.40234	SlogP: 2.20578	Reactive groups: 0

Topological Properties
Globularity: 0.164508	Sterimol/B1: 2.7494	Sterimol/B2: 3.98721	Sterimol/B3: 5.07541
Sterimol/B4: 7.20167	Sterimol/L: 12.547

Surface and Volume Properties
Accessible surface: 511.91	Positive charged surface: 330.668	Negative charged surface: 181.242	Volume: 271.25
Hydrophobic surface: 241.91	Hydrophilic surface: 270

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.