MMsINC Database Search


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MMsINC code: MMs00488014

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C(Nc1ccccc1C)CC#N

InChI:

InChI=1/C10H10N2O/c1-8-4-2-3-5-9(8)12-10(13)6-7-11/h2-5H,6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2374 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -2.00673	SlogP: 1.8472	Reactive groups: 0

Topological Properties
Globularity: 0.0314972	Sterimol/B1: 1.969	Sterimol/B2: 2.48422	Sterimol/B3: 2.78018
Sterimol/B4: 6.81271	Sterimol/L: 12.4557

Surface and Volume Properties
Accessible surface: 382.916	Positive charged surface: 224.668	Negative charged surface: 158.248	Volume: 174.5
Hydrophobic surface: 267.69	Hydrophilic surface: 115.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.