MMsINC Database Search


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MMsINC code: MMs03157504

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

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

InChI:

InChI=1/C12H14N2O/c1-3-9(2)12(15)14-11-6-4-10(8-13)5-7-11/h4-7,9H,3H2,1-2H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.67 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.86402	SlogP: 2.54288	Reactive groups: 0

Topological Properties
Globularity: 0.0298418	Sterimol/B1: 2.78156	Sterimol/B2: 2.97484	Sterimol/B3: 3.10378
Sterimol/B4: 4.59818	Sterimol/L: 15.2905

Surface and Volume Properties
Accessible surface: 434.576	Positive charged surface: 259.59	Negative charged surface: 174.985	Volume: 209.375
Hydrophobic surface: 283.733	Hydrophilic surface: 150.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.