MMsINC Database Search


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MMsINC code: MMs01304406

Type: Tautomer
Formula: C₁₄H₁₄N₆O

SMILES:

O=C(N\N=C/c1cn(nc1-c1ccccc1)CCC#N)N

InChI:

InChI=1/C14H14N6O/c15-7-4-8-20-10-12(9-17-18-14(16)21)13(19-20)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2,(H3,16,18,21)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3973 kcal/mol

Physical Properties
Molecular Weight: 282.307 g/mol	logS: -2.70198	SlogP: 1.73238	Reactive groups: 0

Topological Properties
Globularity: 0.0800733	Sterimol/B1: 3.16488	Sterimol/B2: 3.25624	Sterimol/B3: 5.61725
Sterimol/B4: 8.18206	Sterimol/L: 13.6139

Surface and Volume Properties
Accessible surface: 540.392	Positive charged surface: 326.86	Negative charged surface: 213.532	Volume: 269.375
Hydrophobic surface: 277.556	Hydrophilic surface: 262.836

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01304405
ENAMINE-ZINC03201228