MMsINC Database Search


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MMsINC code: MMs01753170

Type: Tautomer
Formula: C₁₁H₁₀N₂O₂

SMILES:

O=C(Nc1ccccc1C#N)\C=C(\O)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6355 kcal/mol

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

Topological Properties
Globularity: 0.0297055	Sterimol/B1: 2.23	Sterimol/B2: 3.07365	Sterimol/B3: 3.08525
Sterimol/B4: 6.66212	Sterimol/L: 12.6248

Surface and Volume Properties
Accessible surface: 409.242	Positive charged surface: 219.298	Negative charged surface: 189.943	Volume: 194.375
Hydrophobic surface: 264.523	Hydrophilic surface: 144.719

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:

MMs01753166
IBS-ZINC00547898