MMsINC Database Search


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MMsINC code: MMs00060586

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(N)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H14N2O/c13-12(15)7-3-4-9-8-14-11-6-2-1-5-10(9)11/h1-2,5-6,8,14H,3-4,7H2,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0578 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.07206	SlogP: 1.97587	Reactive groups: 0

Topological Properties
Globularity: 0.0654557	Sterimol/B1: 2.54883	Sterimol/B2: 3.0202	Sterimol/B3: 3.84088
Sterimol/B4: 6.63395	Sterimol/L: 13.6389

Surface and Volume Properties
Accessible surface: 431.694	Positive charged surface: 275.401	Negative charged surface: 151.573	Volume: 205.875
Hydrophobic surface: 276.096	Hydrophilic surface: 155.598

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.