MMsINC Database Search


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MMsINC code: MMs00531622

Type: Neutral
Formula: C₁₈H₁₇BrN₄O₂

SMILES:

Brc1cc(ccc1)C(=O)NCC(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H17BrN4O2/c19-13-5-3-4-12(10-13)18(25)21-11-17(24)20-9-8-16-22-14-6-1-2-7-15(14)23-16/h1-7,10H,8-9,11H2,(H,20,24)(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4638 kcal/mol

Physical Properties
Molecular Weight: 401.264 g/mol	logS: -4.87486	SlogP: 2.41407	Reactive groups: 0

Topological Properties
Globularity: 0.0166219	Sterimol/B1: 2.7253	Sterimol/B2: 3.86054	Sterimol/B3: 5.01124
Sterimol/B4: 5.08489	Sterimol/L: 21.0935

Surface and Volume Properties
Accessible surface: 660.285	Positive charged surface: 351.758	Negative charged surface: 308.526	Volume: 338.25
Hydrophobic surface: 515.944	Hydrophilic surface: 144.341

Pharmacophoric Properties
Hydrogen bond donors: 4	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.