MMsINC Database Search


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MMsINC code: MMs01941385

Type: Neutral
Formula: C₁₂H₁₂N₆

SMILES:

n1cnc2n(ncc2c1Nc1ccc(N)cc1)C

InChI:

InChI=1/C12H12N6/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-8(13)3-5-9/h2-7H,13H2,1H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9383 kcal/mol

Physical Properties
Molecular Weight: 240.27 g/mol	logS: -2.88143	SlogP: 2.0483	Reactive groups: 0

Topological Properties
Globularity: 0.0186043	Sterimol/B1: 2.61576	Sterimol/B2: 2.7009	Sterimol/B3: 4.08713
Sterimol/B4: 4.5839	Sterimol/L: 15.3951

Surface and Volume Properties
Accessible surface: 459.987	Positive charged surface: 342.982	Negative charged surface: 110.788	Volume: 226
Hydrophobic surface: 314.155	Hydrophilic surface: 145.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.