MMsINC Database Search


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MMsINC code: MMs01982134

Type: Neutral
Formula: C₁₅H₁₂IN₃

SMILES:

Ic1cc2c(ncnc2NCc2ccccc2)cc1

InChI:

InChI=1/C15H12IN3/c16-12-6-7-14-13(8-12)15(19-10-18-14)17-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2649 kcal/mol

Physical Properties
Molecular Weight: 361.186 g/mol	logS: -5.00156	SlogP: 4.1129	Reactive groups: 0

Topological Properties
Globularity: 0.0699469	Sterimol/B1: 3.61721	Sterimol/B2: 3.61779	Sterimol/B3: 5.71753
Sterimol/B4: 6.1328	Sterimol/L: 14.4868

Surface and Volume Properties
Accessible surface: 518.832	Positive charged surface: 257.302	Negative charged surface: 256.405	Volume: 269.875
Hydrophobic surface: 436.954	Hydrophilic surface: 81.878

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.