MMsINC Database Search


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MMsINC code: MMs00603779

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(N)CCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C12H14N2O/c1-8-9(6-7-12(13)15)10-4-2-3-5-11(10)14-8/h2-5,14H,6-7H2,1H3,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3133 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.18368	SlogP: 1.89419	Reactive groups: 0

Topological Properties
Globularity: 0.0783595	Sterimol/B1: 2.21	Sterimol/B2: 2.90442	Sterimol/B3: 3.18158
Sterimol/B4: 7.60636	Sterimol/L: 12.8389

Surface and Volume Properties
Accessible surface: 422.138	Positive charged surface: 264.07	Negative charged surface: 153.073	Volume: 206
Hydrophobic surface: 285.241	Hydrophilic surface: 136.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.