MMsINC Database Search


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MMsINC code: MMs03033221

Type: Ionized
Formula: C₁₃H₁₇IN₃+

SMILES:

Ic1cc2nccc(NCC[NH+](C)C)c2cc1

InChI:

InChI=1/C13H16IN3/c1-17(2)8-7-16-12-5-6-15-13-9-10(14)3-4-11(12)13/h3-6,9H,7-8H2,1-2H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9541 kcal/mol

Physical Properties
Molecular Weight: 342.204 g/mol	logS: -2.6349	SlogP: 1.3958	Reactive groups: 0

Topological Properties
Globularity: 0.0293979	Sterimol/B1: 2.41427	Sterimol/B2: 3.75347	Sterimol/B3: 4.46319
Sterimol/B4: 5.35385	Sterimol/L: 16.5784

Surface and Volume Properties
Accessible surface: 511.405	Positive charged surface: 331.688	Negative charged surface: 174.35	Volume: 265.125
Hydrophobic surface: 425.033	Hydrophilic surface: 86.372

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:

MMs03033220
PUBCHEM-ZINC03647605