MMsINC Database Search


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MMsINC code: MMs02789095

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2365 kcal/mol

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

Topological Properties
Globularity: 0.321522	Sterimol/B1: 3.45136	Sterimol/B2: 4.33787	Sterimol/B3: 5.83265
Sterimol/B4: 6.40207	Sterimol/L: 11.3948

Surface and Volume Properties
Accessible surface: 475.727	Positive charged surface: 234.465	Negative charged surface: 241.262	Volume: 256.375
Hydrophobic surface: 362.441	Hydrophilic surface: 113.286

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.