MMsINC Database Search


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MMsINC code: MMs00120787

Type: Ionized
Formula: C₉H₈BrN₄O₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.0162 kcal/mol

Physical Properties
Molecular Weight: 316.091 g/mol	logS: -2.63675	SlogP: -0.6963	Reactive groups: 0

Topological Properties
Globularity: 0.0646458	Sterimol/B1: 2.42789	Sterimol/B2: 2.90529	Sterimol/B3: 3.59854
Sterimol/B4: 7.29033	Sterimol/L: 12.1319

Surface and Volume Properties
Accessible surface: 439.241	Positive charged surface: 227.301	Negative charged surface: 211.94	Volume: 223
Hydrophobic surface: 263.972	Hydrophilic surface: 175.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00120786
ASINEX-ZINC00339552