MMsINC Database Search


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MMsINC code: MMs03317816

Type: Neutral
Formula: C₈H₁₀BrN₅O

SMILES:

BrCC(O)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C8H10BrN5O/c9-1-5(15)2-14-4-13-6-7(10)11-3-12-8(6)14/h3-5,15H,1-2H2,(H2,10,11,12)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9289 kcal/mol

Physical Properties
Molecular Weight: 272.106 g/mol	logS: -2.28908	SlogP: 0.4307	Reactive groups: 1

Topological Properties
Globularity: 0.0645421	Sterimol/B1: 2.55648	Sterimol/B2: 2.66907	Sterimol/B3: 4.30047
Sterimol/B4: 6.47893	Sterimol/L: 13.4703

Surface and Volume Properties
Accessible surface: 423.703	Positive charged surface: 275.306	Negative charged surface: 148.397	Volume: 205.75
Hydrophobic surface: 152.407	Hydrophilic surface: 271.296

Pharmacophoric Properties
Hydrogen bond donors: 2	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.