MMsINC Database Search


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MMsINC code: MMs02107345

Type: Neutral
Formula: C₉H₈BrN₃O

SMILES:

Brc1ccc(N2C(=NNC2=O)C)cc1

InChI:

InChI=1/C9H8BrN3O/c1-6-11-12-9(14)13(6)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.355 kcal/mol

Physical Properties
Molecular Weight: 254.087 g/mol	logS: -3.16279	SlogP: 2.3121	Reactive groups: 0

Topological Properties
Globularity: 0.15441	Sterimol/B1: 2.0496	Sterimol/B2: 2.3482	Sterimol/B3: 3.87478
Sterimol/B4: 6.22907	Sterimol/L: 12.2371

Surface and Volume Properties
Accessible surface: 404.049	Positive charged surface: 173.618	Negative charged surface: 230.432	Volume: 194.625
Hydrophobic surface: 285.982	Hydrophilic surface: 118.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.