MMsINC Database Search


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MMsINC code: MMs02429466

Type: Tautomer
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C(Nc1ccc(N=Nc2ccccc2)cc1)\C=C(\O)/C

InChI:

InChI=1/C16H15N3O2/c1-12(20)11-16(21)17-13-7-9-15(10-8-13)19-18-14-5-3-2-4-6-14/h2-11,20H,1H3,(H,17,21)/b12-11+,19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4992 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.66703	SlogP: 4.5023	Reactive groups: 0

Topological Properties
Globularity: 0.00661517	Sterimol/B1: 2.14872	Sterimol/B2: 2.5006	Sterimol/B3: 2.73725
Sterimol/B4: 6.84966	Sterimol/L: 18.7901

Surface and Volume Properties
Accessible surface: 546.782	Positive charged surface: 300.081	Negative charged surface: 246.701	Volume: 272.625
Hydrophobic surface: 458.401	Hydrophilic surface: 88.381

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:

MMs02429462
NCID-ZINC05023936