MMsINC Database Search


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MMsINC code: MMs02368151

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

n1c(nc2c(cccc2)c1N)-c1ccccc1N

InChI:

InChI=1/C14H12N4/c15-11-7-3-1-5-9(11)14-17-12-8-4-2-6-10(12)13(16)18-14/h1-8H,15H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8766 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -4.5731	SlogP: 2.4612	Reactive groups: 0

Topological Properties
Globularity: 0.052462	Sterimol/B1: 2.7061	Sterimol/B2: 3.28841	Sterimol/B3: 3.69361
Sterimol/B4: 5.41892	Sterimol/L: 14.1844

Surface and Volume Properties
Accessible surface: 447.456	Positive charged surface: 269.029	Negative charged surface: 169.473	Volume: 229
Hydrophobic surface: 311.004	Hydrophilic surface: 136.452

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.