MMsINC Database Search


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MMsINC code: MMs00002989

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O(C(=O)C(N)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1534 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.80934	SlogP: 1.21067	Reactive groups: 0

Topological Properties
Globularity: 0.0464612	Sterimol/B1: 2.80029	Sterimol/B2: 3.33892	Sterimol/B3: 4.38136
Sterimol/B4: 4.42141	Sterimol/L: 14.1803

Surface and Volume Properties
Accessible surface: 437.023	Positive charged surface: 300.662	Negative charged surface: 132.692	Volume: 215.25
Hydrophobic surface: 314.62	Hydrophilic surface: 122.403

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.