MMsINC Database Search


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

MMsINC code: MMs03189120

Type: Neutral
Formula: C₂₁H₁₅N₃

SMILES:

n1nc(cc(c1-c1ccccc1)-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C21H15N3/c1-3-7-17(8-4-1)20-15-19(16-11-13-22-14-12-16)21(24-23-20)18-9-5-2-6-10-18/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.994 kcal/mol

Physical Properties
Molecular Weight: 309.372 g/mol	logS: -6.07816	SlogP: 4.8726	Reactive groups: 0

Topological Properties
Globularity: 0.0358627	Sterimol/B1: 3.00559	Sterimol/B2: 3.29127	Sterimol/B3: 5.067
Sterimol/B4: 6.09048	Sterimol/L: 16.156

Surface and Volume Properties
Accessible surface: 548.458	Positive charged surface: 302.96	Negative charged surface: 233.307	Volume: 308.75
Hydrophobic surface: 491.986	Hydrophilic surface: 56.472

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.