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MMsINC code: MMs03403635

Type: Neutral
Formula: C₁₁H₁₂BrN₃O₄

SMILES:

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

InChI:

InChI=1/C11H12BrN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9922 kcal/mol

Physical Properties
Molecular Weight: 330.138 g/mol	logS: -2.55445	SlogP: -0.403992	Reactive groups: 0

Topological Properties
Globularity: 0.146093	Sterimol/B1: 2.15576	Sterimol/B2: 2.34431	Sterimol/B3: 5.40007
Sterimol/B4: 5.6547	Sterimol/L: 12.7414

Surface and Volume Properties
Accessible surface: 494.56	Positive charged surface: 257.085	Negative charged surface: 237.474	Volume: 247.25
Hydrophobic surface: 279.898	Hydrophilic surface: 214.662

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.