MMsINC Database Search


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MMsINC code: MMs00700632

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O(C)c1cc2c([nH]cc2CCNC=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9608 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.82904	SlogP: 1.46497	Reactive groups: 0

Topological Properties
Globularity: 0.0573519	Sterimol/B1: 2.50584	Sterimol/B2: 3.08997	Sterimol/B3: 3.69185
Sterimol/B4: 7.09128	Sterimol/L: 13.3965

Surface and Volume Properties
Accessible surface: 452.837	Positive charged surface: 321.858	Negative charged surface: 125.42	Volume: 213
Hydrophobic surface: 302.359	Hydrophilic surface: 150.478

Pharmacophoric Properties
Hydrogen bond donors: 2	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.