MMsINC Database Search


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

MMsINC code: MMs02613587

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1cc(cnc1NCc1ccncc1)-c1ccccc1

InChI:

InChI=1/C16H14N4/c1-2-4-14(5-3-1)15-11-19-16(20-12-15)18-10-13-6-8-17-9-7-13/h1-9,11-12H,10H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4165 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -3.62208	SlogP: 3.4171	Reactive groups: 0

Topological Properties
Globularity: 0.0363578	Sterimol/B1: 3.60036	Sterimol/B2: 3.62148	Sterimol/B3: 3.62374
Sterimol/B4: 3.96642	Sterimol/L: 17.6467

Surface and Volume Properties
Accessible surface: 514.602	Positive charged surface: 343.564	Negative charged surface: 159.966	Volume: 260.625
Hydrophobic surface: 445.874	Hydrophilic surface: 68.728

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: no related molecules available.