MMsINC Database Search


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MMsINC code: MMs01352654

Type: Tautomer
Formula: C₁₂H₁₀N₄

SMILES:

n1cccnc1N1Cc2c(cccc2)C1=N

InChI:

InChI=1/C12H10N4/c13-11-10-5-2-1-4-9(10)8-16(11)12-14-6-3-7-15-12/h1-7,13H,8H2/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.759 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -3.07664	SlogP: 2.08857	Reactive groups: 0

Topological Properties
Globularity: 0.00599154	Sterimol/B1: 2.37721	Sterimol/B2: 2.37891	Sterimol/B3: 3.30805
Sterimol/B4: 4.80825	Sterimol/L: 13.7492

Surface and Volume Properties
Accessible surface: 416.621	Positive charged surface: 280.989	Negative charged surface: 135.633	Volume: 202.875
Hydrophobic surface: 342.49	Hydrophilic surface: 74.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01352653
ENAMINE-ZINC03289754