MMsINC Database Search


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MMsINC code: MMs02679353

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O(CC)c1nc2c(cc1C#N)cc(cc2)C

InChI:

InChI=1/C13H12N2O/c1-3-16-13-11(8-14)7-10-6-9(2)4-5-12(10)15-13/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6647 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -3.48712	SlogP: 2.8136	Reactive groups: 0

Topological Properties
Globularity: 0.0150591	Sterimol/B1: 2.3749	Sterimol/B2: 2.51309	Sterimol/B3: 3.25682
Sterimol/B4: 6.70909	Sterimol/L: 13.7088

Surface and Volume Properties
Accessible surface: 451.238	Positive charged surface: 276.804	Negative charged surface: 168.745	Volume: 214.25
Hydrophobic surface: 328.046	Hydrophilic surface: 123.192

Pharmacophoric Properties
Hydrogen bond donors: 0	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.