MMsINC Database Search


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MMsINC code: MMs02639183

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O\N=C(/CC)\c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C12H14N2O/c1-3-10(14-15)12-8(2)13-11-7-5-4-6-9(11)12/h4-7,13,15H,3H2,1-2H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1771 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.31743	SlogP: 3.06462	Reactive groups: 0

Topological Properties
Globularity: 0.228412	Sterimol/B1: 2.02198	Sterimol/B2: 2.29153	Sterimol/B3: 5.70819
Sterimol/B4: 7.57834	Sterimol/L: 11.2018

Surface and Volume Properties
Accessible surface: 418.441	Positive charged surface: 257.91	Negative charged surface: 157.539	Volume: 207.625
Hydrophobic surface: 306.622	Hydrophilic surface: 111.819

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.