MMsINC Database Search


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MMsINC code: MMs01967804

Type: Neutral
Formula: C₁₇H₁₂BrN₃O

SMILES:

Brc1cc2c3N=CN(Cc4ccccc4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C17H12BrN3O/c18-12-6-7-14-13(8-12)15-16(20-14)17(22)21(10-19-15)9-11-4-2-1-3-5-11/h1-8,10,20H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.283 kcal/mol

Physical Properties
Molecular Weight: 354.207 g/mol	logS: -5.28285	SlogP: 4.5126	Reactive groups: 0

Topological Properties
Globularity: 0.0920169	Sterimol/B1: 2.34721	Sterimol/B2: 3.67731	Sterimol/B3: 4.5264
Sterimol/B4: 5.52101	Sterimol/L: 15.7901

Surface and Volume Properties
Accessible surface: 539.737	Positive charged surface: 255.129	Negative charged surface: 278.163	Volume: 291.5
Hydrophobic surface: 437.715	Hydrophilic surface: 102.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.