MMsINC Database Search


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MMsINC code: MMs01360065

Type: Neutral
Formula: C₁₂H₁₁BrN₃O₃+

SMILES:

Brc1cc(cnc1)C(OCC(=O)C(C(=[NH2+])C)C#N)=O

InChI:

InChI=1/C12H10BrN3O3/c1-7(15)10(3-14)11(17)6-19-12(18)8-2-9(13)5-16-4-8/h2,4-5,10,15H,6H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6029 kcal/mol

Physical Properties
Molecular Weight: 325.142 g/mol	logS: -2.57914	SlogP: -0.070216	Reactive groups: 1

Topological Properties
Globularity: 0.0259963	Sterimol/B1: 2.36023	Sterimol/B2: 3.59696	Sterimol/B3: 4.41281
Sterimol/B4: 4.47794	Sterimol/L: 16.8798

Surface and Volume Properties
Accessible surface: 516.722	Positive charged surface: 272.694	Negative charged surface: 244.028	Volume: 257.375
Hydrophobic surface: 317.05	Hydrophilic surface: 199.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs01360067
ENAMINE-ZINC03304024