MMsINC Database Search


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MMsINC code: MMs03246114

Type: Neutral
Formula: C₈H₁₁N₂O+

SMILES:

O=C(NC)C[n+]1ccccc1

InChI:

InChI=1/C8H10N2O/c1-9-8(11)7-10-5-3-2-4-6-10/h2-6H,7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.596 kcal/mol

Physical Properties
Molecular Weight: 151.189 g/mol	logS: -0.16893	SlogP: -0.0135	Reactive groups: 0

Topological Properties
Globularity: 0.109679	Sterimol/B1: 2.13472	Sterimol/B2: 3.62182	Sterimol/B3: 3.62289
Sterimol/B4: 3.97707	Sterimol/L: 12.1498

Surface and Volume Properties
Accessible surface: 358.868	Positive charged surface: 277.865	Negative charged surface: 81.0031	Volume: 158.75
Hydrophobic surface: 275.027	Hydrophilic surface: 83.841

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.