MMsINC Database Search


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MMsINC code: MMs02144108

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C10H8N2O2/c11-6-8(10(12)14)5-7-1-3-9(13)4-2-7/h1-5,13H,(H2,12,14)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0096 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -2.16783	SlogP: 0.784484	Reactive groups: 1

Topological Properties
Globularity: 0.0636708	Sterimol/B1: 2.097	Sterimol/B2: 3.1332	Sterimol/B3: 3.37953
Sterimol/B4: 4.4733	Sterimol/L: 12.3339

Surface and Volume Properties
Accessible surface: 374.923	Positive charged surface: 215.835	Negative charged surface: 159.088	Volume: 174.125
Hydrophobic surface: 169.722	Hydrophilic surface: 205.201

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

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Ions/Tautomers related molecules: no related molecules available.