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MMsINC code: MMs02406290

Type: Tautomer
Formula: C₁₂H₁₀N₆

SMILES:

[nH]1c2ncnc(N\N=C/c3ccccc3)c2nc1

InChI:

InChI=1/C12H10N6/c1-2-4-9(5-3-1)6-17-18-12-10-11(14-7-13-10)15-8-16-12/h1-8H,(H2,13,14,15,16,18)/b17-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9651 kcal/mol

Physical Properties
Molecular Weight: 238.254 g/mol	logS: -3.40523	SlogP: 1.7989	Reactive groups: 0

Topological Properties
Globularity: 0.0335902	Sterimol/B1: 2.50874	Sterimol/B2: 3.16078	Sterimol/B3: 3.22175
Sterimol/B4: 5.98785	Sterimol/L: 13.5117

Surface and Volume Properties
Accessible surface: 453.825	Positive charged surface: 318.48	Negative charged surface: 135.345	Volume: 220
Hydrophobic surface: 294.81	Hydrophilic surface: 159.015

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs02406289
NCID-ZINC04791922