MMsINC Database Search


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MMsINC code: MMs01110343

Type: Neutral
Formula: C₂₀H₁₆BrN₅O₂

SMILES:

Brc1cc(N=Nc2cc(\C=N/NC(=O)c3ccc(nc3)C)c(O)cc2)ccc1

InChI:

InChI=1/C20H16BrN5O2/c1-13-5-6-14(11-22-13)20(28)26-23-12-15-9-18(7-8-19(15)27)25-24-17-4-2-3-16(21)10-17/h2-12,27H,1H3,(H,26,28)/b23-12-,25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.307 kcal/mol

Physical Properties
Molecular Weight: 438.285 g/mol	logS: -5.21464	SlogP: 5.03742	Reactive groups: 0

Topological Properties
Globularity: 0.115147	Sterimol/B1: 2.45955	Sterimol/B2: 2.54991	Sterimol/B3: 6.37839
Sterimol/B4: 10.9545	Sterimol/L: 14.6129

Surface and Volume Properties
Accessible surface: 664.515	Positive charged surface: 340.437	Negative charged surface: 324.078	Volume: 367.375
Hydrophobic surface: 530.461	Hydrophilic surface: 134.054

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.