MMsINC Database Search


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MMsINC code: MMs02216509

Type: Neutral
Formula: C₉H₁₃N₂O+

SMILES:

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

InChI:

InChI=1/C9H12N2O/c1-2-5-11-6-3-4-8(7-11)9(10)12/h3-4,6-7H,2,5H2,1H3,(H-,10,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2379 kcal/mol

Physical Properties
Molecular Weight: 165.216 g/mol	logS: -0.77746	SlogP: 0.7494	Reactive groups: 0

Topological Properties
Globularity: 0.0501664	Sterimol/B1: 2.42089	Sterimol/B2: 3.12519	Sterimol/B3: 3.56943
Sterimol/B4: 5.22162	Sterimol/L: 12.1137

Surface and Volume Properties
Accessible surface: 375.736	Positive charged surface: 270.078	Negative charged surface: 105.658	Volume: 169.25
Hydrophobic surface: 215.68	Hydrophilic surface: 160.056

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.