MMsINC Database Search


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MMsINC code: MMs02191906

Type: Neutral
Formula: C₁₃H₁₀BrN₃O₂

SMILES:

Brc1cc(C(=O)N\N=C\c2ncccc2)c(O)cc1

InChI:

InChI=1/C13H10BrN3O2/c14-9-4-5-12(18)11(7-9)13(19)17-16-8-10-3-1-2-6-15-10/h1-8,18H,(H,17,19)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9056 kcal/mol

Physical Properties
Molecular Weight: 320.146 g/mol	logS: -3.16137	SlogP: 2.3136	Reactive groups: 0

Topological Properties
Globularity: 0.00120989	Sterimol/B1: 2.20232	Sterimol/B2: 2.23042	Sterimol/B3: 4.73256
Sterimol/B4: 5.08655	Sterimol/L: 16.3573

Surface and Volume Properties
Accessible surface: 514.634	Positive charged surface: 261.83	Negative charged surface: 252.804	Volume: 255.5
Hydrophobic surface: 382.403	Hydrophilic surface: 132.231

Pharmacophoric Properties
Hydrogen bond donors: 2	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.