MMsINC Database Search


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MMsINC code: MMs00003260

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

Nc1cc(ccc1N)-c1cc(N)c(N)cc1

InChI:

InChI=1/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.795 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -2.69478	SlogP: 1.6824	Reactive groups: 0

Topological Properties
Globularity: 3.37789e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10346	Sterimol/B3: 2.72483
Sterimol/B4: 5.58053	Sterimol/L: 13.5833

Surface and Volume Properties
Accessible surface: 424.248	Positive charged surface: 271.134	Negative charged surface: 142.042	Volume: 212.125
Hydrophobic surface: 209.306	Hydrophilic surface: 214.942

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 0	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.