MMsINC Database Search


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MMsINC code: MMs00120786

Type: Neutral
Formula: C₉H₉BrN₄O₄

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(O)=O

InChI:

InChI=1/C9H9BrN4O4/c1-12-6-5(7(17)13(2)9(12)18)14(3-4(15)16)8(10)11-6/h3H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.067 kcal/mol

Physical Properties
Molecular Weight: 317.099 g/mol	logS: -2.3763	SlogP: 0.6384	Reactive groups: 0

Topological Properties
Globularity: 0.0758173	Sterimol/B1: 3.06998	Sterimol/B2: 3.10487	Sterimol/B3: 3.34905
Sterimol/B4: 6.96791	Sterimol/L: 11.6867

Surface and Volume Properties
Accessible surface: 447.49	Positive charged surface: 263.673	Negative charged surface: 183.817	Volume: 224.125
Hydrophobic surface: 267.766	Hydrophilic surface: 179.724

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

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

MMs00120787
ASINEX-ZINC00339552