MMsINC Database Search


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MMsINC code: MMs00182358

Type: Neutral
Formula: C₁₈H₁₆IN₃O₂

SMILES:

Ic1ccc(N2NC(=O)/C(=C\c3ccc(N(C)C)cc3)/C2=O)cc1

InChI:

InChI=1/C18H16IN3O2/c1-21(2)14-7-3-12(4-8-14)11-16-17(23)20-22(18(16)24)15-9-5-13(19)6-10-15/h3-11H,1-2H3,(H,20,23)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.275 kcal/mol

Physical Properties
Molecular Weight: 433.249 g/mol	logS: -5.11655	SlogP: 2.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0175755	Sterimol/B1: 2.22029	Sterimol/B2: 2.3025	Sterimol/B3: 3.35853
Sterimol/B4: 6.09005	Sterimol/L: 20.3238

Surface and Volume Properties
Accessible surface: 596.929	Positive charged surface: 329.347	Negative charged surface: 267.582	Volume: 328.5
Hydrophobic surface: 507.723	Hydrophilic surface: 89.206

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.