MMsINC Database Search


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MMsINC code: MMs01638936

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

[nH]1cccc1/C(=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/h3-8,13-14H,1-2H3/b15-9+,16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9596 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -1.2975	SlogP: 2.576	Reactive groups: 0

Topological Properties
Globularity: 0.00842571	Sterimol/B1: 1.988	Sterimol/B2: 2.09779	Sterimol/B3: 2.51207
Sterimol/B4: 6.17082	Sterimol/L: 15.374

Surface and Volume Properties
Accessible surface: 455.72	Positive charged surface: 254.604	Negative charged surface: 201.116	Volume: 222
Hydrophobic surface: 329.657	Hydrophilic surface: 126.063

Pharmacophoric Properties
Hydrogen bond donors: 2	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.