MMsINC Database Search


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MMsINC code: MMs03106782

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1cnc(NCc2ccccc2)cc1-c1cccnc1

InChI:

InChI=1/C16H14N4/c1-2-5-13(6-3-1)10-18-16-9-15(19-12-20-16)14-7-4-8-17-11-14/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)=46.8262 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -3.3004	SlogP: 3.4171	Reactive groups: 0

Topological Properties
Globularity: 0.0471023	Sterimol/B1: 3.6172	Sterimol/B2: 3.61783	Sterimol/B3: 3.74158
Sterimol/B4: 6.17568	Sterimol/L: 16.8143

Surface and Volume Properties
Accessible surface: 513.048	Positive charged surface: 333.016	Negative charged surface: 174.625	Volume: 262.375
Hydrophobic surface: 401.477	Hydrophilic surface: 111.571

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

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Ions/Tautomers related molecules: no related molecules available.