MMsINC Database Search


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MMsINC code: MMs01915840

Type: Neutral
Formula: C₁₄H₁₂BrN₃O

SMILES:

Brc1cc(ccc1)/C(=N/NC(=O)c1cccnc1)/C

InChI:

InChI=1/C14H12BrN3O/c1-10(11-4-2-6-13(15)8-11)17-18-14(19)12-5-3-7-16-9-12/h2-9H,1H3,(H,18,19)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3474 kcal/mol

Physical Properties
Molecular Weight: 318.174 g/mol	logS: -3.67656	SlogP: 2.9981	Reactive groups: 0

Topological Properties
Globularity: 0.041503	Sterimol/B1: 2.41084	Sterimol/B2: 3.00324	Sterimol/B3: 3.73882
Sterimol/B4: 7.69742	Sterimol/L: 14.7565

Surface and Volume Properties
Accessible surface: 507.155	Positive charged surface: 254.162	Negative charged surface: 252.993	Volume: 263.5
Hydrophobic surface: 431.404	Hydrophilic surface: 75.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.