MMsINC Database Search


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MMsINC code: MMs02241108

Type: Neutral
Formula: C₈H₁₁N₂O+

SMILES:

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

InChI:

InChI=1/C8H11N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h3-7H,1-2H3/q+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4618 kcal/mol

Physical Properties
Molecular Weight: 151.189 g/mol	logS: -0.23002	SlogP: 0.8506	Reactive groups: 0

Topological Properties
Globularity: 0.0149484	Sterimol/B1: 2.37619	Sterimol/B2: 2.50685	Sterimol/B3: 2.51318
Sterimol/B4: 5.39574	Sterimol/L: 13.0315

Surface and Volume Properties
Accessible surface: 374.225	Positive charged surface: 322.623	Negative charged surface: 51.6018	Volume: 160.75
Hydrophobic surface: 280.178	Hydrophilic surface: 94.047

Pharmacophoric Properties
Hydrogen bond donors: 0	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.