MMsINC Database Search


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MMsINC code: MMs03203311

Type: Neutral
Formula: C₁₂H₁₂N₄

SMILES:

n1c2c3c(nccc3)ccc2n(CC)c1N

InChI:

InChI=1/C12H12N4/c1-2-16-10-6-5-9-8(4-3-7-14-9)11(10)15-12(16)13/h3-7H,2H2,1H3,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8349 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -2.93696	SlogP: 2.453	Reactive groups: 0

Topological Properties
Globularity: 0.0367033	Sterimol/B1: 2.06099	Sterimol/B2: 3.43824	Sterimol/B3: 3.63477
Sterimol/B4: 5.59974	Sterimol/L: 13.0029

Surface and Volume Properties
Accessible surface: 414.554	Positive charged surface: 279.951	Negative charged surface: 128.902	Volume: 207.125
Hydrophobic surface: 280.858	Hydrophilic surface: 133.696

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.