MMsINC Database Search


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MMsINC code: MMs01582484

Type: Tautomer
Formula: C₁₂H₁₄N₄

SMILES:

[nH]1c2c(nc1NN=C1CCCC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5937 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -2.87547	SlogP: 2.9048	Reactive groups: 0

Topological Properties
Globularity: 0.0158388	Sterimol/B1: 2.70525	Sterimol/B2: 2.97958	Sterimol/B3: 3.44583
Sterimol/B4: 4.38781	Sterimol/L: 15.1906

Surface and Volume Properties
Accessible surface: 459.529	Positive charged surface: 306.21	Negative charged surface: 153.319	Volume: 213.75
Hydrophobic surface: 363.28	Hydrophilic surface: 96.249

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs01582483
ENAMINE-ZINC05070695