MMsINC Database Search


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MMsINC code: MMs00310977

Type: Neutral
Formula: C₁₇H₁₂BrN₃O

SMILES:

Brc1cc(\C=C(/C#N)\c2[nH]c3c(n2)cccc3)c(OC)cc1

InChI:

InChI=1/C17H12BrN3O/c1-22-16-7-6-13(18)9-11(16)8-12(10-19)17-20-14-4-2-3-5-15(14)21-17/h2-9H,1H3,(H,20,21)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8077 kcal/mol

Physical Properties
Molecular Weight: 354.207 g/mol	logS: -5.41141	SlogP: 4.39818	Reactive groups: 0

Topological Properties
Globularity: 0.0227571	Sterimol/B1: 2.47519	Sterimol/B2: 2.53229	Sterimol/B3: 3.75209
Sterimol/B4: 8.76091	Sterimol/L: 16.0153

Surface and Volume Properties
Accessible surface: 550.295	Positive charged surface: 286.396	Negative charged surface: 263.899	Volume: 295.25
Hydrophobic surface: 461.106	Hydrophilic surface: 89.189

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.