MMsINC Database Search


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MMsINC code: MMs01733516

Type: Neutral
Formula: C₈H₁₀BrN₅O₂

SMILES:

Brc1nc2-c(n1)n(cnc2N)CC(O)CO

InChI:

InChI=1/C8H10BrN5O2/c9-8-12-5-6(10)11-3-14(7(5)13-8)1-4(16)2-15/h3-4,15-16H,1-2,10H2/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2039 kcal/mol

Physical Properties
Molecular Weight: 288.105 g/mol	logS: -2.68514	SlogP: -0.2578	Reactive groups: 0

Topological Properties
Globularity: 0.0644261	Sterimol/B1: 2.33266	Sterimol/B2: 2.60381	Sterimol/B3: 3.33044
Sterimol/B4: 8.26722	Sterimol/L: 12.6481

Surface and Volume Properties
Accessible surface: 440.274	Positive charged surface: 254.599	Negative charged surface: 185.676	Volume: 210
Hydrophobic surface: 248.537	Hydrophilic surface: 191.737

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.