MMsINC Database Search


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MMsINC code: MMs00072410

Type: Neutral
Formula: C₉H₁₀BrN₅O₃

SMILES:

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

InChI:

InChI=1/C9H10BrN5O3/c1-13-6-5(7(17)14(2)9(13)18)15(3-4(11)16)8(10)12-6/h3H2,1-2H3,(H2,11,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.7149 kcal/mol

Physical Properties
Molecular Weight: 316.115 g/mol	logS: -2.65902	SlogP: 0.0391	Reactive groups: 0

Topological Properties
Globularity: 0.0668708	Sterimol/B1: 3.07021	Sterimol/B2: 3.10702	Sterimol/B3: 3.65945
Sterimol/B4: 6.87711	Sterimol/L: 12.0014

Surface and Volume Properties
Accessible surface: 453.232	Positive charged surface: 278.964	Negative charged surface: 174.268	Volume: 229.25
Hydrophobic surface: 263.821	Hydrophilic surface: 189.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.