MMsINC Database Search


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MMsINC code: MMs02465438

Type: Neutral
Formula: C₁₂H₁₆N₄

SMILES:

N(=C(\Nc1ccccc1)/N(CC)CC)/C#N

InChI:

InChI=1/C12H16N4/c1-3-16(4-2)12(14-10-13)15-11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6569 kcal/mol

Physical Properties
Molecular Weight: 216.288 g/mol	logS: -2.50472	SlogP: 2.27738	Reactive groups: 0

Topological Properties
Globularity: 0.0943716	Sterimol/B1: 2.21767	Sterimol/B2: 2.45995	Sterimol/B3: 4.65683
Sterimol/B4: 6.74406	Sterimol/L: 12.1727

Surface and Volume Properties
Accessible surface: 441.373	Positive charged surface: 292.37	Negative charged surface: 149.003	Volume: 226.75
Hydrophobic surface: 312.68	Hydrophilic surface: 128.693

Pharmacophoric Properties
Hydrogen bond donors: 1	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.