MMsINC Database Search


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MMsINC code: MMs03187757

Type: Neutral
Formula: C₁₂H₁₂N₄

SMILES:

n1c(cccc1\C=N\Nc1ncccc1)C

InChI:

InChI=1/C12H12N4/c1-10-5-4-6-11(15-10)9-14-16-12-7-2-3-8-13-12/h2-9H,1H3,(H,13,16)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4257 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -1.2682	SlogP: 2.23102	Reactive groups: 0

Topological Properties
Globularity: 0.00406461	Sterimol/B1: 1.969	Sterimol/B2: 2.0984	Sterimol/B3: 2.51215
Sterimol/B4: 6.77531	Sterimol/L: 14.6179

Surface and Volume Properties
Accessible surface: 465.697	Positive charged surface: 304.817	Negative charged surface: 160.88	Volume: 216.25
Hydrophobic surface: 385.153	Hydrophilic surface: 80.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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.