MMsINC Database Search


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MMsINC code: MMs00099102

Type: Neutral
Formula: C₁₄H₁₂BrN₃O₂

SMILES:

Brc1cc(\C=N\NC(=O)c2cccnc2)c(OC)cc1

InChI:

InChI=1/C14H12BrN3O2/c1-20-13-5-4-12(15)7-11(13)9-17-18-14(19)10-3-2-6-16-8-10/h2-9H,1H3,(H,18,19)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9824 kcal/mol

Physical Properties
Molecular Weight: 334.173 g/mol	logS: -3.42078	SlogP: 2.6166	Reactive groups: 0

Topological Properties
Globularity: 0.00304515	Sterimol/B1: 2.18185	Sterimol/B2: 2.37284	Sterimol/B3: 2.37628
Sterimol/B4: 7.92238	Sterimol/L: 16.9662

Surface and Volume Properties
Accessible surface: 536.675	Positive charged surface: 320.488	Negative charged surface: 216.186	Volume: 272.625
Hydrophobic surface: 452.853	Hydrophilic surface: 83.822

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.