MMsINC Database Search


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MMsINC code: MMs02997452

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

n1c(CC)c(-c2ccccc2)c(nc1N)N

InChI:

InChI=1/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6035 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -3.58404	SlogP: 1.87037	Reactive groups: 0

Topological Properties
Globularity: 0.160508	Sterimol/B1: 2.45498	Sterimol/B2: 2.46976	Sterimol/B3: 4.64316
Sterimol/B4: 7.6448	Sterimol/L: 12.8296

Surface and Volume Properties
Accessible surface: 431.58	Positive charged surface: 295.166	Negative charged surface: 136.004	Volume: 214
Hydrophobic surface: 242.8	Hydrophilic surface: 188.78

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.