MMsINC Database Search


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MMsINC code: MMs01604400

Type: Neutral
Formula: C₁₇H₁₃BrClN₃O₂

SMILES:

Brc1cc(C(=O)N(CC=2NC(=O)c3c(N=2)cccc3)C)c(Cl)cc1

InChI:

InChI=1/C17H13BrClN3O2/c1-22(17(24)12-8-10(18)6-7-13(12)19)9-15-20-14-5-3-2-4-11(14)16(23)21-15/h2-8H,9H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4372 kcal/mol

Physical Properties
Molecular Weight: 406.667 g/mol	logS: -5.85061	SlogP: 3.6481	Reactive groups: 0

Topological Properties
Globularity: 0.0771496	Sterimol/B1: 2.30532	Sterimol/B2: 3.29594	Sterimol/B3: 5.59111
Sterimol/B4: 6.45782	Sterimol/L: 15.8125

Surface and Volume Properties
Accessible surface: 565.636	Positive charged surface: 267.669	Negative charged surface: 297.967	Volume: 320.25
Hydrophobic surface: 460.664	Hydrophilic surface: 104.972

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.