MMsINC Database Search


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MMsINC code: MMs00195550

Type: Neutral
Formula: C₁₅H₁₁BrN₄O₂

SMILES:

BrC1=CN(c2nc(nc(c2)C)-c2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C15H11BrN4O2/c1-9-7-12(20-8-11(16)14(21)19-15(20)22)18-13(17-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3683 kcal/mol

Physical Properties
Molecular Weight: 359.183 g/mol	logS: -5.50317	SlogP: 2.85342	Reactive groups: 0

Topological Properties
Globularity: 0.00474379	Sterimol/B1: 1.969	Sterimol/B2: 2.42202	Sterimol/B3: 2.51606
Sterimol/B4: 8.80358	Sterimol/L: 15.8551

Surface and Volume Properties
Accessible surface: 528.725	Positive charged surface: 241.311	Negative charged surface: 282.103	Volume: 282
Hydrophobic surface: 400.367	Hydrophilic surface: 128.358

Pharmacophoric Properties
Hydrogen bond donors: 1	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.