MMsINC Database Search


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MMsINC code: MMs00803046

Type: Neutral
Formula: C₁₆H₁₆BrN₃O₂

SMILES:

Brc1ccc(cc1)C(=O)NCCCNC(=O)c1ccncc1

InChI:

InChI=1/C16H16BrN3O2/c17-14-4-2-12(3-5-14)15(21)19-8-1-9-20-16(22)13-6-10-18-11-7-13/h2-7,10-11H,1,8-9H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5539 kcal/mol

Physical Properties
Molecular Weight: 362.227 g/mol	logS: -3.5055	SlogP: 2.394	Reactive groups: 0

Topological Properties
Globularity: 0.00517467	Sterimol/B1: 2.37428	Sterimol/B2: 2.37685	Sterimol/B3: 3.16866
Sterimol/B4: 5.60062	Sterimol/L: 20.6505

Surface and Volume Properties
Accessible surface: 596.364	Positive charged surface: 336.556	Negative charged surface: 259.808	Volume: 307.25
Hydrophobic surface: 494.597	Hydrophilic surface: 101.767

Pharmacophoric Properties
Hydrogen bond donors: 2	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.