MMsINC Database Search


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MMsINC code: MMs03843912

Type: Neutral
Formula: C₉H₁₁IN₂O₂

SMILES:

Ic1ccc(cc1)CC(N)C(=O)NO

InChI:

InChI=1/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1692 kcal/mol

Physical Properties
Molecular Weight: 306.103 g/mol	logS: -2.18474	SlogP: 0.66637	Reactive groups: 0

Topological Properties
Globularity: 0.0561324	Sterimol/B1: 2.46463	Sterimol/B2: 2.77548	Sterimol/B3: 3.54044
Sterimol/B4: 4.955	Sterimol/L: 14.6597

Surface and Volume Properties
Accessible surface: 427.77	Positive charged surface: 193.46	Negative charged surface: 234.311	Volume: 204.875
Hydrophobic surface: 262.566	Hydrophilic surface: 165.204

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.