MMsINC Database Search


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

MMsINC code: MMs01348081

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

n1ncc2c(nn(c2)-c2ccc(cc2)C)c1-c1ccccc1

InChI:

InChI=1/C18H14N4/c1-13-7-9-16(10-8-13)22-12-15-11-19-20-17(18(15)21-22)14-5-3-2-4-6-14/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.492 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -4.98925	SlogP: 3.79092	Reactive groups: 0

Topological Properties
Globularity: 0.0168372	Sterimol/B1: 2.57478	Sterimol/B2: 2.96878	Sterimol/B3: 3.41678
Sterimol/B4: 7.64657	Sterimol/L: 16.015

Surface and Volume Properties
Accessible surface: 533.23	Positive charged surface: 279.768	Negative charged surface: 243.97	Volume: 282.75
Hydrophobic surface: 460.153	Hydrophilic surface: 73.077

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.