MMsINC Database Search


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MMsINC code: MMs00798110

Type: Neutral
Formula: C₁₀H₁₃IN₂O

SMILES:

Ic1ccc(nc1)NC(=O)CC(C)C

InChI:

InChI=1/C10H13IN2O/c1-7(2)5-10(14)13-9-4-3-8(11)6-12-9/h3-4,6-7H,5H2,1-2H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8135 kcal/mol

Physical Properties
Molecular Weight: 304.131 g/mol	logS: -2.87118	SlogP: 2.6708	Reactive groups: 0

Topological Properties
Globularity: 0.0388158	Sterimol/B1: 2.44885	Sterimol/B2: 2.62893	Sterimol/B3: 3.55965
Sterimol/B4: 5.10682	Sterimol/L: 15.1262

Surface and Volume Properties
Accessible surface: 445.611	Positive charged surface: 253.553	Negative charged surface: 192.058	Volume: 217.75
Hydrophobic surface: 353.812	Hydrophilic surface: 91.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.