MMsINC Database Search


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MMsINC code: MMs02383036

Type: Ionized
Formula: C₉H₁₃N₂O+

SMILES:

O=C(N)C[NH2+]Cc1ccccc1

InChI:

InChI=1/C9H12N2O/c10-9(12)7-11-6-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H2,10,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5098 kcal/mol

Physical Properties
Molecular Weight: 165.216 g/mol	logS: -1.37955	SlogP: -0.4983	Reactive groups: 0

Topological Properties
Globularity: 0.0866562	Sterimol/B1: 3.104	Sterimol/B2: 3.64716	Sterimol/B3: 3.65228
Sterimol/B4: 3.76515	Sterimol/L: 13.0861

Surface and Volume Properties
Accessible surface: 387.76	Positive charged surface: 259.759	Negative charged surface: 128.001	Volume: 174.375
Hydrophobic surface: 247.004	Hydrophilic surface: 140.756

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

search links for this molecule:

Parent related molecule:

MMs02383035
NCID-ZINC04203807