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MMsINC code: MMs02294256

Type: Tautomer
Formula: C₁₀H₁₂N₂O₂

SMILES:

O=C(Nc1ncccc1C)\C=C(\O)/C

InChI:

InChI=1/C10H12N2O2/c1-7-4-3-5-11-10(7)12-9(14)6-8(2)13/h3-6,13H,1-2H3,(H,11,12,14)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3525 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -0.98782	SlogP: 1.79032	Reactive groups: 0

Topological Properties
Globularity: 0.0130069	Sterimol/B1: 1.969	Sterimol/B2: 2.37736	Sterimol/B3: 2.51199
Sterimol/B4: 6.76132	Sterimol/L: 12.8621

Surface and Volume Properties
Accessible surface: 404.274	Positive charged surface: 257	Negative charged surface: 147.275	Volume: 187.375
Hydrophobic surface: 316.016	Hydrophilic surface: 88.258

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02294253
NCID-ZINC01655667