MMsINC Database Search


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MMsINC code: MMs00638036

Type: Neutral
Formula: C₁₆H₁₂IN₃O

SMILES:

Ic1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1

InChI:

InChI=1/C16H12IN3O/c17-12-6-8-13(9-7-12)20-10-19-16(18)14(20)15(21)11-4-2-1-3-5-11/h1-10H,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6434 kcal/mol

Physical Properties
Molecular Weight: 389.196 g/mol	logS: -4.95636	SlogP: 3.2901	Reactive groups: 0

Topological Properties
Globularity: 0.28262	Sterimol/B1: 2.96003	Sterimol/B2: 3.26057	Sterimol/B3: 5.05658
Sterimol/B4: 8.03482	Sterimol/L: 12.4755

Surface and Volume Properties
Accessible surface: 527.473	Positive charged surface: 251.66	Negative charged surface: 275.813	Volume: 286.375
Hydrophobic surface: 416.03	Hydrophilic surface: 111.443

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.