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MMsINC code: MMs02323036

Type: Neutral
Formula: C₉H₁₂BrN₃O₄

SMILES:

BrC1=CN(C2OC(CO)C(O)C2)C(=O)N=C1N

InChI:

InChI=1/C9H12BrN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8854 kcal/mol

Physical Properties
Molecular Weight: 306.116 g/mol	logS: -1.6358	SlogP: -0.4074	Reactive groups: 0

Topological Properties
Globularity: 0.0887433	Sterimol/B1: 3.0329	Sterimol/B2: 3.77628	Sterimol/B3: 4.3841
Sterimol/B4: 5.15859	Sterimol/L: 11.8608

Surface and Volume Properties
Accessible surface: 438.761	Positive charged surface: 253.605	Negative charged surface: 185.156	Volume: 221.25
Hydrophobic surface: 214.548	Hydrophilic surface: 224.213

Pharmacophoric Properties
Hydrogen bond donors: 3	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.