MMsINC Database Search


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MMsINC code: MMs02241105

Type: Neutral
Formula: C₈H₁₁N₂O+

SMILES:

O(\N=C\c1cc[n+](cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.663 kcal/mol

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

Topological Properties
Globularity: 0.0142473	Sterimol/B1: 2.37572	Sterimol/B2: 2.51313	Sterimol/B3: 3.01992
Sterimol/B4: 4.70793	Sterimol/L: 13.2601

Surface and Volume Properties
Accessible surface: 373.703	Positive charged surface: 323.297	Negative charged surface: 50.406	Volume: 159.125
Hydrophobic surface: 276.115	Hydrophilic surface: 97.588

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.