MMsINC Database Search


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MMsINC code: MMs02704605

Type: Tautomer
Formula: C₁₁H₁₀N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C#N)\C=C(\O)/C

InChI:

InChI=1/C11H10N2O2/c1-8(14)5-11(15)13-10-4-2-3-9(6-10)7-12/h2-6,14H,1H3,(H,13,15)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5276 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.12516	SlogP: 1.95858	Reactive groups: 0

Topological Properties
Globularity: 0.0572955	Sterimol/B1: 2.20762	Sterimol/B2: 3.73209	Sterimol/B3: 4.13974
Sterimol/B4: 5.30209	Sterimol/L: 12.8466

Surface and Volume Properties
Accessible surface: 418.573	Positive charged surface: 227.726	Negative charged surface: 190.847	Volume: 194.375
Hydrophobic surface: 255.877	Hydrophilic surface: 162.696

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:

MMs02704601
PUBCHEM-ZINC00564217