MMsINC Database Search


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MMsINC code: MMs00799819

Type: Neutral
Formula: C₁₅H₁₄BrN₃O₃

SMILES:

Brc1cc(C(=O)NNC(=O)c2ccncc2)c(OCC)cc1

InChI:

InChI=1/C15H14BrN3O3/c1-2-22-13-4-3-11(16)9-12(13)15(21)19-18-14(20)10-5-7-17-8-6-10/h3-9H,2H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4316 kcal/mol

Physical Properties
Molecular Weight: 364.199 g/mol	logS: -3.79324	SlogP: 2.3176	Reactive groups: 0

Topological Properties
Globularity: 0.00517469	Sterimol/B1: 1.97132	Sterimol/B2: 2.37761	Sterimol/B3: 2.38011
Sterimol/B4: 10.3475	Sterimol/L: 15.7721

Surface and Volume Properties
Accessible surface: 576.595	Positive charged surface: 318.479	Negative charged surface: 258.116	Volume: 293.125
Hydrophobic surface: 446.208	Hydrophilic surface: 130.387

Pharmacophoric Properties
Hydrogen bond donors: 2	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.