MMsINC Database Search


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

MMsINC code: MMs03075676

Type: Neutral
Formula: C₁₈H₁₂N₄

SMILES:

n1ccn(c1)C(c1ccc(cc1)C#N)c1ccc(cc1)C#N

InChI:

InChI=1/C18H12N4/c19-11-14-1-5-16(6-2-14)18(22-10-9-21-13-22)17-7-3-15(12-20)4-8-17/h1-10,13,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6727 kcal/mol

Physical Properties
Molecular Weight: 284.322 g/mol	logS: -4.12077	SlogP: 3.35967	Reactive groups: 0

Topological Properties
Globularity: 0.170668	Sterimol/B1: 2.96432	Sterimol/B2: 3.31345	Sterimol/B3: 4.21975
Sterimol/B4: 9.01965	Sterimol/L: 15.0045

Surface and Volume Properties
Accessible surface: 518.713	Positive charged surface: 287.582	Negative charged surface: 231.131	Volume: 282
Hydrophobic surface: 326.298	Hydrophilic surface: 192.415

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.