MMsINC Database Search


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MMsINC code: MMs00850004

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1nc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C14H14N2O/c1-10-6-8-12(9-7-10)14(17)16-13-5-3-4-11(2)15-13/h3-9H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.671 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.1953	SlogP: 2.95074	Reactive groups: 0

Topological Properties
Globularity: 0.00702794	Sterimol/B1: 2.22444	Sterimol/B2: 2.52225	Sterimol/B3: 4.12513
Sterimol/B4: 4.33484	Sterimol/L: 15.1114

Surface and Volume Properties
Accessible surface: 469.112	Positive charged surface: 275.171	Negative charged surface: 193.941	Volume: 230.5
Hydrophobic surface: 418.065	Hydrophilic surface: 51.047

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.