MMsINC Database Search


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MMsINC code: MMs01362168

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

[nH]1cccc1C(N\N=C(/C)\c1[nH]ccc1)=C

InChI:

InChI=1/C12H14N4/c1-9(11-5-3-7-13-11)15-16-10(2)12-6-4-8-14-12/h3-8,13-15H,1H2,2H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3645 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -1.01117	SlogP: 2.3273	Reactive groups: 1

Topological Properties
Globularity: 0.025092	Sterimol/B1: 2.51674	Sterimol/B2: 2.54677	Sterimol/B3: 2.73902
Sterimol/B4: 6.99115	Sterimol/L: 12.9432

Surface and Volume Properties
Accessible surface: 449.27	Positive charged surface: 239.077	Negative charged surface: 210.193	Volume: 222.875
Hydrophobic surface: 321.457	Hydrophilic surface: 127.813

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.