MMsINC Database Search


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MMsINC code: MMs02991375

Type: Neutral
Formula: C₁₈H₁₄IN₃O₂

SMILES:

Ic1ccc(cc1)-c1oc(cc1)\C=N\NC(=O)c1ccc(nc1)C

InChI:

InChI=1/C18H14IN3O2/c1-12-2-3-14(10-20-12)18(23)22-21-11-16-8-9-17(24-16)13-4-6-15(19)7-5-13/h2-11H,1H3,(H,22,23)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9057 kcal/mol

Physical Properties
Molecular Weight: 431.233 g/mol	logS: -5.73167	SlogP: 4.01852	Reactive groups: 0

Topological Properties
Globularity: 0.00144887	Sterimol/B1: 2.35839	Sterimol/B2: 2.51221	Sterimol/B3: 5.38814
Sterimol/B4: 5.43377	Sterimol/L: 21.2163

Surface and Volume Properties
Accessible surface: 642.171	Positive charged surface: 324.602	Negative charged surface: 317.569	Volume: 328.25
Hydrophobic surface: 542.226	Hydrophilic surface: 99.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.