MMsINC Database Search


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MMsINC code: MMs02991770

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(NCCc1ccccc1)CCC#N

InChI:

InChI=1/C12H14N2O/c13-9-4-7-12(15)14-10-8-11-5-2-1-3-6-11/h1-3,5-6H,4,7-8,10H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.876 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -1.73369	SlogP: 1.64905	Reactive groups: 0

Topological Properties
Globularity: 0.0547423	Sterimol/B1: 2.60241	Sterimol/B2: 3.61743	Sterimol/B3: 3.61871
Sterimol/B4: 3.79525	Sterimol/L: 16.6259

Surface and Volume Properties
Accessible surface: 456.687	Positive charged surface: 286.737	Negative charged surface: 169.95	Volume: 212.625
Hydrophobic surface: 326.323	Hydrophilic surface: 130.364

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.