MMsINC Database Search


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MMsINC code: MMs02361057

Type: Tautomer
Formula: C₁₀H₁₁NO₂

SMILES:

O=C(N)\C(=C(/O)\c1ccccc1)\C

InChI:

InChI=1/C10H11NO2/c1-7(10(11)13)9(12)8-5-3-2-4-6-8/h2-6,12H,1H3,(H2,11,13)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6272 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.83385	SlogP: 1.4609	Reactive groups: 1

Topological Properties
Globularity: 0.106374	Sterimol/B1: 2.82815	Sterimol/B2: 3.05684	Sterimol/B3: 3.34048
Sterimol/B4: 4.86442	Sterimol/L: 11.0154

Surface and Volume Properties
Accessible surface: 373.252	Positive charged surface: 232.138	Negative charged surface: 141.114	Volume: 173.875
Hydrophobic surface: 255.243	Hydrophilic surface: 118.009

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

MMs02361053
NCID-ZINC01747093