MMsINC Database Search


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MMsINC code: MMs02231445

Type: Neutral
Formula: C₈H₁₁N₂O+

SMILES:

O=C(N)c1ccc[n+](c1)CC

InChI:

InChI=1/C8H10N2O/c1-2-10-5-3-4-7(6-10)8(9)11/h3-6H,2H2,1H3,(H-,9,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3059 kcal/mol

Physical Properties
Molecular Weight: 151.189 g/mol	logS: -0.57569	SlogP: 0.3593	Reactive groups: 0

Topological Properties
Globularity: 0.06106	Sterimol/B1: 2.09393	Sterimol/B2: 3.36812	Sterimol/B3: 3.43216
Sterimol/B4: 5.2658	Sterimol/L: 11.2464

Surface and Volume Properties
Accessible surface: 350.706	Positive charged surface: 246.087	Negative charged surface: 104.619	Volume: 153.25
Hydrophobic surface: 187.952	Hydrophilic surface: 162.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.