MMsINC Database Search


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MMsINC code: MMs00548076

Type: Tautomer
Formula: C₁₂H₁₄N₄

SMILES:

n1ccccc1-n1ncc2c1CCCC2N

InChI:

InChI=1/C12H14N4/c13-10-4-3-5-11-9(10)8-15-16(11)12-6-1-2-7-14-12/h1-2,6-8,10H,3-5,13H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3079 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -0.99716	SlogP: 1.69887	Reactive groups: 0

Topological Properties
Globularity: 0.0487476	Sterimol/B1: 2.62099	Sterimol/B2: 3.12833	Sterimol/B3: 3.56247
Sterimol/B4: 5.35111	Sterimol/L: 12.854

Surface and Volume Properties
Accessible surface: 424.516	Positive charged surface: 311.972	Negative charged surface: 112.543	Volume: 214.125
Hydrophobic surface: 338.409	Hydrophilic surface: 86.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00548075
CHEMBLOCK-ZINC04343461