MMsINC Database Search


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MMsINC code: MMs02069031

Type: Neutral
Formula: C₁₂H₁₂N₆

SMILES:

n1cnc2n(nnc2c1NCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1685 kcal/mol

Physical Properties
Molecular Weight: 240.27 g/mol	logS: -2.59365	SlogP: 1.996	Reactive groups: 0

Topological Properties
Globularity: 0.0634566	Sterimol/B1: 3.05467	Sterimol/B2: 3.61677	Sterimol/B3: 3.61933
Sterimol/B4: 5.81006	Sterimol/L: 15.2224

Surface and Volume Properties
Accessible surface: 475.503	Positive charged surface: 321.037	Negative charged surface: 154.466	Volume: 228.5
Hydrophobic surface: 337.397	Hydrophilic surface: 138.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.