MMsINC Database Search


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MMsINC code: MMs03251437

Type: Neutral
Formula: C₉H₁₃N₂O+

SMILES:

O\N=C\[n+]1c(cc(cc1C)C)C

InChI:

InChI=1/C9H12N2O/c1-7-4-8(2)11(6-10-12)9(3)5-7/h4-6H,1-3H3/p+1/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7136 kcal/mol

Physical Properties
Molecular Weight: 165.216 g/mol	logS: -1.19587	SlogP: 1.16496	Reactive groups: 0

Topological Properties
Globularity: 0.0591513	Sterimol/B1: 2.25002	Sterimol/B2: 2.76599	Sterimol/B3: 4.19944
Sterimol/B4: 5.19988	Sterimol/L: 11.5389

Surface and Volume Properties
Accessible surface: 376.033	Positive charged surface: 245.351	Negative charged surface: 130.682	Volume: 170.375
Hydrophobic surface: 286.458	Hydrophilic surface: 89.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.