MMsINC Database Search


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MMsINC code: MMs02697379

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C(Nc1ccccc1C#N)CC

InChI:

InChI=1/C10H10N2O/c1-2-10(13)12-9-6-4-3-5-8(9)7-11/h3-6H,2H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.387 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -2.14703	SlogP: 1.90678	Reactive groups: 0

Topological Properties
Globularity: 0.0264594	Sterimol/B1: 2.54568	Sterimol/B2: 2.98553	Sterimol/B3: 3.77747
Sterimol/B4: 6.01622	Sterimol/L: 12.2844

Surface and Volume Properties
Accessible surface: 385.726	Positive charged surface: 226.005	Negative charged surface: 159.721	Volume: 174.75
Hydrophobic surface: 256.667	Hydrophilic surface: 129.059

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.