MMsINC Database Search


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MMsINC code: MMs01085266

Type: Neutral
Formula: C₁₀H₁₂IN₂+

SMILES:

Ic1cc2c([nH]cc2CC[NH3+])cc1

InChI:

InChI=1/C10H11IN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8256 kcal/mol

Physical Properties
Molecular Weight: 287.124 g/mol	logS: -2.3683	SlogP: 1.55687	Reactive groups: 0

Topological Properties
Globularity: 0.0535172	Sterimol/B1: 2.54403	Sterimol/B2: 3.00994	Sterimol/B3: 5.27011
Sterimol/B4: 5.31987	Sterimol/L: 11.7964

Surface and Volume Properties
Accessible surface: 422.24	Positive charged surface: 243.068	Negative charged surface: 175.166	Volume: 202.75
Hydrophobic surface: 294.864	Hydrophilic surface: 127.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs01085267
CHEMSTAR-ZINC03165589