MMsINC Database Search


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MMsINC code: MMs01323265

Type: Neutral
Formula: C₁₅H₁₃BrN₄S

SMILES:

Br\C(=C\c1ccccc1)\C=N/NC(=S)Nc1cccnc1

InChI:

InChI=1/C15H13BrN4S/c16-13(9-12-5-2-1-3-6-12)10-18-20-15(21)19-14-7-4-8-17-11-14/h1-11H,(H2,19,20,21)/b13-9+,18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.504 kcal/mol

Physical Properties
Molecular Weight: 361.267 g/mol	logS: -4.87716	SlogP: 3.8987	Reactive groups: 0

Topological Properties
Globularity: 0.0424186	Sterimol/B1: 2.55404	Sterimol/B2: 3.77408	Sterimol/B3: 4.02777
Sterimol/B4: 8.68818	Sterimol/L: 16.032

Surface and Volume Properties
Accessible surface: 563.727	Positive charged surface: 286.1	Negative charged surface: 277.626	Volume: 301.5
Hydrophobic surface: 453.529	Hydrophilic surface: 110.198

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.