MMsINC Database Search


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MMsINC code: MMs02092812

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

n1c(N(C)C)c(cnc1N)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4036 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -3.27541	SlogP: 1.7918	Reactive groups: 0

Topological Properties
Globularity: 0.146681	Sterimol/B1: 2.48612	Sterimol/B2: 2.49409	Sterimol/B3: 4.55345
Sterimol/B4: 6.86038	Sterimol/L: 12.6858

Surface and Volume Properties
Accessible surface: 436.952	Positive charged surface: 331.278	Negative charged surface: 102.068	Volume: 218.875
Hydrophobic surface: 334.056	Hydrophilic surface: 102.896

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.