MMsINC Database Search


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MMsINC code: MMs03109422

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c(nccc1NCc1ccccc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2092 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -3.59088	SlogP: 3.4171	Reactive groups: 0

Topological Properties
Globularity: 0.0444254	Sterimol/B1: 3.02164	Sterimol/B2: 3.61717	Sterimol/B3: 3.61843
Sterimol/B4: 6.6022	Sterimol/L: 16.6793

Surface and Volume Properties
Accessible surface: 517.236	Positive charged surface: 346.715	Negative charged surface: 165.396	Volume: 262.25
Hydrophobic surface: 447.719	Hydrophilic surface: 69.517

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.