MMsINC Database Search


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MMsINC code: MMs03215464

Type: Neutral
Formula: C₁₃H₁₄N₄

SMILES:

N(=Nc1ccccc1)c1ccc(N)c(C)c1N

InChI:

InChI=1/C13H14N4/c1-9-11(14)7-8-12(13(9)15)17-16-10-5-3-2-4-6-10/h2-8H,14-15H2,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1372 kcal/mol

Physical Properties
Molecular Weight: 226.283 g/mol	logS: -2.87991	SlogP: 3.57482	Reactive groups: 0

Topological Properties
Globularity: 0.00368913	Sterimol/B1: 2.10446	Sterimol/B2: 2.51247	Sterimol/B3: 2.66804
Sterimol/B4: 5.89729	Sterimol/L: 14.7589

Surface and Volume Properties
Accessible surface: 456.998	Positive charged surface: 274.1	Negative charged surface: 182.899	Volume: 228.5
Hydrophobic surface: 364.482	Hydrophilic surface: 92.516

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.