MMsINC Database Search


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MMsINC code: MMs02944838

Type: Ionized
Formula: C₁₀H₁₅INO₂+

SMILES:

Ic1cc(C[NH2+]CCO)c(OC)cc1

InChI:

InChI=1/C10H14INO2/c1-14-10-3-2-9(11)6-8(10)7-12-4-5-13/h2-3,6,12-13H,4-5,7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0472 kcal/mol

Physical Properties
Molecular Weight: 308.139 g/mol	logS: -1.94035	SlogP: 0.6219	Reactive groups: 0

Topological Properties
Globularity: 0.111518	Sterimol/B1: 2.1415	Sterimol/B2: 3.16319	Sterimol/B3: 3.93525
Sterimol/B4: 8.46802	Sterimol/L: 13.0895

Surface and Volume Properties
Accessible surface: 460.985	Positive charged surface: 301.235	Negative charged surface: 159.75	Volume: 222.375
Hydrophobic surface: 392.192	Hydrophilic surface: 68.793

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

search links for this molecule:

Parent related molecule:

MMs02944837
PUBCHEM-ZINC02862395