MMsINC Database Search


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

MMsINC code: MMs01997709

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

n1c(NCc2ncccc2)c(C#N)c(cc1C)C

InChI:

InChI=1/C14H14N4/c1-10-7-11(2)18-14(13(10)8-15)17-9-12-5-3-4-6-16-12/h3-7H,9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5224 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -2.03538	SlogP: 2.84362	Reactive groups: 0

Topological Properties
Globularity: 0.0598236	Sterimol/B1: 3.34742	Sterimol/B2: 3.39284	Sterimol/B3: 3.85186
Sterimol/B4: 7.08712	Sterimol/L: 14.3839

Surface and Volume Properties
Accessible surface: 493.939	Positive charged surface: 315.696	Negative charged surface: 178.243	Volume: 242.875
Hydrophobic surface: 395.452	Hydrophilic surface: 98.487

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01997710
IFLAB-ZINC02708630