MMsINC Database Search


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MMsINC code: MMs02008589

Type: Neutral
Formula: C₁₈H₁₆BrN₃O

SMILES:

Brc1ccccc1N1CC(CC1=O)c1nc2c(n1C)cccc2

InChI:

InChI=1/C18H16BrN3O/c1-21-16-9-5-3-7-14(16)20-18(21)12-10-17(23)22(11-12)15-8-4-2-6-13(15)19/h2-9,12H,10-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2749 kcal/mol

Physical Properties
Molecular Weight: 370.25 g/mol	logS: -4.45159	SlogP: 4.2155	Reactive groups: 0

Topological Properties
Globularity: 0.0689424	Sterimol/B1: 1.9962	Sterimol/B2: 2.57765	Sterimol/B3: 4.88835
Sterimol/B4: 7.54062	Sterimol/L: 16.7677

Surface and Volume Properties
Accessible surface: 568.713	Positive charged surface: 311.782	Negative charged surface: 256.931	Volume: 317
Hydrophobic surface: 520.647	Hydrophilic surface: 48.066

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.