MMsINC Database Search


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MMsINC code: MMs02506945

Type: Neutral
Formula: C₁₀H₁₀BrFN₄O₂

SMILES:

Brc1ncnc2n(cnc12)C1OC(CC1F)CO

InChI:

InChI=1/C10H10BrFN4O2/c11-8-7-9(14-3-13-8)16(4-15-7)10-6(12)1-5(2-17)18-10/h3-6,10,17H,1-2H2/t5-,6-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0153 kcal/mol

Physical Properties
Molecular Weight: 317.118 g/mol	logS: -3.26273	SlogP: 1.7221	Reactive groups: 0

Topological Properties
Globularity: 0.0756964	Sterimol/B1: 2.44245	Sterimol/B2: 2.44987	Sterimol/B3: 4.16118
Sterimol/B4: 5.71807	Sterimol/L: 13.9736

Surface and Volume Properties
Accessible surface: 459.961	Positive charged surface: 276.853	Negative charged surface: 183.108	Volume: 230.5
Hydrophobic surface: 288.981	Hydrophilic surface: 170.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.