MMsINC Database Search


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MMsINC code: MMs00805331

Type: Neutral
Formula: C₁₅H₁₄BrN₃O₂

SMILES:

Brc1ccc(cc1)C(=O)NCCNC(=O)c1ncccc1

InChI:

InChI=1/C15H14BrN3O2/c16-12-6-4-11(5-7-12)14(20)18-9-10-19-15(21)13-3-1-2-8-17-13/h1-8H,9-10H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4618 kcal/mol

Physical Properties
Molecular Weight: 348.2 g/mol	logS: -3.45665	SlogP: 2.0039	Reactive groups: 0

Topological Properties
Globularity: 0.00387417	Sterimol/B1: 2.37468	Sterimol/B2: 2.37616	Sterimol/B3: 3.26385
Sterimol/B4: 4.75471	Sterimol/L: 20.1165

Surface and Volume Properties
Accessible surface: 569.067	Positive charged surface: 296.007	Negative charged surface: 273.06	Volume: 289.875
Hydrophobic surface: 463.764	Hydrophilic surface: 105.303

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.