MMsINC Database Search


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MMsINC code: MMs03762099

Type: Neutral
Formula: C₁₀H₁₄N₂O-2

SMILES:

Oc1ccccc1C[N-]CC([NH-])C

InChI:

InChI=1/C10H14N2O/c1-8(11)6-12-7-9-4-2-3-5-10(9)13/h2-5,8,11,13H,6-7H2,1H3/q-2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4533 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -0.83078	SlogP: 2.2037	Reactive groups: 0

Topological Properties
Globularity: 0.0905528	Sterimol/B1: 3.29619	Sterimol/B2: 3.39896	Sterimol/B3: 3.85969
Sterimol/B4: 4.07735	Sterimol/L: 13.3872

Surface and Volume Properties
Accessible surface: 413.475	Positive charged surface: 269.221	Negative charged surface: 144.254	Volume: 189
Hydrophobic surface: 295.182	Hydrophilic surface: 118.293

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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.