MMsINC Database Search


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MMsINC code: MMs02466321

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O=C/1N(C)C(=N)N(C)\C\1=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H14N4O/c1-17-12(13(19)18(2)14(17)15)7-9-8-16-11-6-4-3-5-10(9)11/h3-8,15-16H,1-2H3/b12-7+,15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8909 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -2.75843	SlogP: 1.84737	Reactive groups: 0

Topological Properties
Globularity: 0.0553451	Sterimol/B1: 3.21126	Sterimol/B2: 3.40375	Sterimol/B3: 4.41437
Sterimol/B4: 4.79607	Sterimol/L: 14.3366

Surface and Volume Properties
Accessible surface: 480.037	Positive charged surface: 326.947	Negative charged surface: 147.118	Volume: 247.375
Hydrophobic surface: 360.096	Hydrophilic surface: 119.941

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.