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MMsINC code: MMs02251866

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

Oc1cc2c(n(cc2CCN)C(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8928 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.3279	SlogP: 1.50817	Reactive groups: 0

Topological Properties
Globularity: 0.0636209	Sterimol/B1: 2.00239	Sterimol/B2: 2.61522	Sterimol/B3: 2.97063
Sterimol/B4: 8.79604	Sterimol/L: 11.6768

Surface and Volume Properties
Accessible surface: 437.042	Positive charged surface: 282.992	Negative charged surface: 149.622	Volume: 212.125
Hydrophobic surface: 271.095	Hydrophilic surface: 165.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02251867
NCID-ZINC01598249