MMsINC Database Search


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MMsINC code: MMs03233229

Type: Neutral
Formula: C₉H₉IN₂

SMILES:

Ic1nc2c(n1CC)cccc2

InChI:

InChI=1/C9H9IN2/c1-2-12-8-6-4-3-5-7(8)11-9(12)10/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0408 kcal/mol

Physical Properties
Molecular Weight: 272.089 g/mol	logS: -3.61906	SlogP: 2.9272	Reactive groups: 0

Topological Properties
Globularity: 0.0699426	Sterimol/B1: 2.07524	Sterimol/B2: 2.91894	Sterimol/B3: 3.39986
Sterimol/B4: 6.24528	Sterimol/L: 10.7315

Surface and Volume Properties
Accessible surface: 380.479	Positive charged surface: 175.957	Negative charged surface: 204.522	Volume: 185
Hydrophobic surface: 324.674	Hydrophilic surface: 55.805

Pharmacophoric Properties
Hydrogen bond donors: 0	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.