MMsINC Database Search


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MMsINC code: MMs02191403

Type: Neutral
Formula: C₁₀H₁₁N₂O+

SMILES:

O=C1N(C=[N+](c2c1cccc2)C)C

InChI:

InChI=1/C10H11N2O/c1-11-7-12(2)10(13)8-5-3-4-6-9(8)11/h3-7H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6146 kcal/mol

Physical Properties
Molecular Weight: 175.211 g/mol	logS: -1.85136	SlogP: 1.0743	Reactive groups: 0

Topological Properties
Globularity: 0.0247016	Sterimol/B1: 2.37691	Sterimol/B2: 2.51326	Sterimol/B3: 3.66264
Sterimol/B4: 5.54912	Sterimol/L: 10.9627

Surface and Volume Properties
Accessible surface: 363.085	Positive charged surface: 272.092	Negative charged surface: 90.993	Volume: 175.75
Hydrophobic surface: 257.692	Hydrophilic surface: 105.393

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