MMsINC Database Search


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MMsINC code: MMs02379570

Type: Neutral
Formula: C₉H₉BrN₄O

SMILES:

Brc1ncnc2n(cnc12)C1OCCC1

InChI:

InChI=1/C9H9BrN4O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8612 kcal/mol

Physical Properties
Molecular Weight: 269.102 g/mol	logS: -3.34335	SlogP: 1.9933	Reactive groups: 0

Topological Properties
Globularity: 0.0705522	Sterimol/B1: 2.46958	Sterimol/B2: 3.01374	Sterimol/B3: 3.22777
Sterimol/B4: 5.85783	Sterimol/L: 12.2317

Surface and Volume Properties
Accessible surface: 406.678	Positive charged surface: 247.955	Negative charged surface: 158.723	Volume: 202.5
Hydrophobic surface: 305.916	Hydrophilic surface: 100.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.