MMsINC Database Search


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MMsINC code: MMs00043396

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C(Nc1ccc(cc1)CC#N)C

InChI:

InChI=1/C10H10N2O/c1-8(13)12-10-4-2-9(3-5-10)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)=42.8566 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -2.00673	SlogP: 1.71105	Reactive groups: 0

Topological Properties
Globularity: 0.046067	Sterimol/B1: 2.58236	Sterimol/B2: 3.47617	Sterimol/B3: 3.7985
Sterimol/B4: 4.0417	Sterimol/L: 13.1075

Surface and Volume Properties
Accessible surface: 387.5	Positive charged surface: 228.734	Negative charged surface: 158.766	Volume: 174.625
Hydrophobic surface: 257.115	Hydrophilic surface: 130.385

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.