MMsINC Database Search


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MMsINC code: MMs01316618

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(Nc1cc(C)c(cc1)C)CC#N

InChI:

InChI=1/C11H12N2O/c1-8-3-4-10(7-9(8)2)13-11(14)5-6-12/h3-4,7H,5H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9677 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.7941	SlogP: 2.15562	Reactive groups: 0

Topological Properties
Globularity: 0.0319062	Sterimol/B1: 2.7071	Sterimol/B2: 2.87185	Sterimol/B3: 2.92433
Sterimol/B4: 5.18556	Sterimol/L: 13.4093

Surface and Volume Properties
Accessible surface: 413.467	Positive charged surface: 250.225	Negative charged surface: 163.242	Volume: 194.625
Hydrophobic surface: 288.078	Hydrophilic surface: 125.389

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.