MMsINC Database Search


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MMsINC code: MMs02561993

Type: Neutral
Formula: C₂₁H₁₆IN₃

SMILES:

Ic1ccc(Nc2nc(nc3c2cccc3)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H16IN3/c1-14-6-8-15(9-7-14)20-24-19-5-3-2-4-18(19)21(25-20)23-17-12-10-16(22)11-13-17/h2-13H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3757 kcal/mol

Physical Properties
Molecular Weight: 437.284 g/mol	logS: -8.2171	SlogP: 5.95342	Reactive groups: 0

Topological Properties
Globularity: 0.0227957	Sterimol/B1: 2.56173	Sterimol/B2: 3.10175	Sterimol/B3: 6.07944
Sterimol/B4: 9.42745	Sterimol/L: 14.7932

Surface and Volume Properties
Accessible surface: 607.891	Positive charged surface: 281.561	Negative charged surface: 316.375	Volume: 345.625
Hydrophobic surface: 567.846	Hydrophilic surface: 40.045

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.