MMsINC Database Search


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

MMsINC code: MMs02169282

Type: Neutral
Formula: C₁₇H₁₄N₆

SMILES:

n1nnn(c1\C=C\Nc1ccccc1C#N)-c1ccc(cc1)C

InChI:

InChI=1/C17H14N6/c1-13-6-8-15(9-7-13)23-17(20-21-22-23)10-11-19-16-5-3-2-4-14(16)12-18/h2-11,19H,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.418 kcal/mol

Physical Properties
Molecular Weight: 302.341 g/mol	logS: -3.54693	SlogP: 2.9252	Reactive groups: 0

Topological Properties
Globularity: 0.0135017	Sterimol/B1: 2.65376	Sterimol/B2: 2.86549	Sterimol/B3: 3.71569
Sterimol/B4: 7.93633	Sterimol/L: 16.9211

Surface and Volume Properties
Accessible surface: 570.128	Positive charged surface: 255.645	Negative charged surface: 280.133	Volume: 291.875
Hydrophobic surface: 445.596	Hydrophilic surface: 124.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.