MMsINC Database Search


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MMsINC code: MMs01892464

Type: Neutral
Formula: C₁₇H₁₂BrN₃O₃

SMILES:

Brc1cc2C=C(/C(=N\NC(=O)c3ccncc3)/C)C(Oc2cc1)=O

InChI:

InChI=1/C17H12BrN3O3/c1-10(20-21-16(22)11-4-6-19-7-5-11)14-9-12-8-13(18)2-3-15(12)24-17(14)23/h2-9H,1H3,(H,21,22)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.62 kcal/mol

Physical Properties
Molecular Weight: 386.205 g/mol	logS: -5.09871	SlogP: 2.9524	Reactive groups: 0

Topological Properties
Globularity: 0.00338229	Sterimol/B1: 2.05379	Sterimol/B2: 2.24083	Sterimol/B3: 2.602
Sterimol/B4: 6.01046	Sterimol/L: 19.184

Surface and Volume Properties
Accessible surface: 574.962	Positive charged surface: 289.697	Negative charged surface: 285.265	Volume: 307.875
Hydrophobic surface: 450.552	Hydrophilic surface: 124.41

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.