MMsINC Database Search


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MMsINC code: MMs02789094

Type: Neutral
Formula: C₁₄H₁₃IN₂O

SMILES:

Ic1ccccc1C(NC(=O)N)c1ccccc1

InChI:

InChI=1/C14H13IN2O/c15-12-9-5-4-8-11(12)13(17-14(16)18)10-6-2-1-3-7-10/h1-9,13H,(H3,16,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4049 kcal/mol

Physical Properties
Molecular Weight: 352.175 g/mol	logS: -4.23764	SlogP: 3.1444	Reactive groups: 0

Topological Properties
Globularity: 0.311337	Sterimol/B1: 3.41769	Sterimol/B2: 4.71444	Sterimol/B3: 5.79657
Sterimol/B4: 5.95529	Sterimol/L: 11.2814

Surface and Volume Properties
Accessible surface: 470.726	Positive charged surface: 231.353	Negative charged surface: 239.373	Volume: 257.25
Hydrophobic surface: 359.445	Hydrophilic surface: 111.281

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