MMsINC Database Search


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MMsINC code: MMs01267027

Type: Neutral
Formula: C₁₀H₁₁IN₂

SMILES:

Ic1ccccc1\N=C/1\NCCC\1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4283 kcal/mol

Physical Properties
Molecular Weight: 286.116 g/mol	logS: -2.90579	SlogP: 2.7046	Reactive groups: 0

Topological Properties
Globularity: 0.0874701	Sterimol/B1: 2.53071	Sterimol/B2: 2.54845	Sterimol/B3: 3.58069
Sterimol/B4: 7.07089	Sterimol/L: 11.8664

Surface and Volume Properties
Accessible surface: 408.333	Positive charged surface: 229.923	Negative charged surface: 178.41	Volume: 201.625
Hydrophobic surface: 352.004	Hydrophilic surface: 56.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.