MMsINC Database Search


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MMsINC code: MMs03472278

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

Oc1[nH]c2c(cccc2)c1\C=N\C(C)C

InChI:

InChI=1/C12H14N2O/c1-8(2)13-7-10-9-5-3-4-6-11(9)14-12(10)15/h3-8,14-15H,1-2H3/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7793 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.37939	SlogP: 2.7008	Reactive groups: 0

Topological Properties
Globularity: 0.060818	Sterimol/B1: 2.38886	Sterimol/B2: 4.08767	Sterimol/B3: 4.48705
Sterimol/B4: 4.8535	Sterimol/L: 13.5347

Surface and Volume Properties
Accessible surface: 440.696	Positive charged surface: 275.359	Negative charged surface: 159.514	Volume: 209.625
Hydrophobic surface: 318.722	Hydrophilic surface: 121.974

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.