MMsINC Database Search


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MMsINC code: MMs03076573

Type: Neutral
Formula: C₁₀H₁₂BrN₅O₂

SMILES:

Brc1nc(nc2n(cnc12)C1OC(CC1)CO)N

InChI:

InChI=1/C10H12BrN5O2/c11-8-7-9(15-10(12)14-8)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9901 kcal/mol

Physical Properties
Molecular Weight: 314.143 g/mol	logS: -3.46343	SlogP: 0.9364	Reactive groups: 0

Topological Properties
Globularity: 0.0681773	Sterimol/B1: 3.16094	Sterimol/B2: 3.49641	Sterimol/B3: 3.53327
Sterimol/B4: 5.79798	Sterimol/L: 13.6871

Surface and Volume Properties
Accessible surface: 484.221	Positive charged surface: 307.065	Negative charged surface: 177.156	Volume: 239.125
Hydrophobic surface: 289.996	Hydrophilic surface: 194.225

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.