MMsINC Database Search


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MMsINC code: MMs00647050

Type: Neutral
Formula: C₁₅H₁₂IN₃

SMILES:

Ic1ccc(Nc2ncnc3c2cc(cc3)C)cc1

InChI:

InChI=1/C15H12IN3/c1-10-2-7-14-13(8-10)15(18-9-17-14)19-12-5-3-11(16)4-6-12/h2-9H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4043 kcal/mol

Physical Properties
Molecular Weight: 361.186 g/mol	logS: -5.53144	SlogP: 4.28642	Reactive groups: 0

Topological Properties
Globularity: 0.0236787	Sterimol/B1: 2.29829	Sterimol/B2: 2.5491	Sterimol/B3: 2.92218
Sterimol/B4: 7.27698	Sterimol/L: 16.105

Surface and Volume Properties
Accessible surface: 504.147	Positive charged surface: 248.606	Negative charged surface: 250.426	Volume: 268
Hydrophobic surface: 432.925	Hydrophilic surface: 71.222

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.