MMsINC Database Search


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MMsINC code: MMs00103565

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

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

InChI:

InChI=1/C12H14N2O/c1-14(2)12(15)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.571 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -1.77639	SlogP: 1.79857	Reactive groups: 0

Topological Properties
Globularity: 0.106159	Sterimol/B1: 2.38951	Sterimol/B2: 3.85691	Sterimol/B3: 4.66388
Sterimol/B4: 5.21678	Sterimol/L: 12.7727

Surface and Volume Properties
Accessible surface: 424.567	Positive charged surface: 301.593	Negative charged surface: 119.591	Volume: 207.5
Hydrophobic surface: 352.825	Hydrophilic surface: 71.742

Pharmacophoric Properties
Hydrogen bond donors: 1	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.