MMsINC Database Search


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MMsINC code: MMs00089045

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(N)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H12N2O/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10/h1-4,7,13H,5-6H2,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8837 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -1.87029	SlogP: 1.58577	Reactive groups: 0

Topological Properties
Globularity: 0.0713303	Sterimol/B1: 2.54868	Sterimol/B2: 2.92652	Sterimol/B3: 3.20099
Sterimol/B4: 6.45312	Sterimol/L: 12.7382

Surface and Volume Properties
Accessible surface: 402.577	Positive charged surface: 248.232	Negative charged surface: 149.625	Volume: 186.625
Hydrophobic surface: 245.093	Hydrophilic surface: 157.484

Pharmacophoric Properties
Hydrogen bond donors: 2	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.