MMsINC Database Search


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MMsINC code: MMs00892514

Type: Neutral
Formula: C₂₁H₁₇BrN₄O

SMILES:

Brc1ccc(-n2c3c(nc2C)cc(cc3)C(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C21H17BrN4O/c1-14-25-19-11-16(21(27)24-13-15-3-2-10-23-12-15)4-9-20(19)26(14)18-7-5-17(22)6-8-18/h2-12H,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8525 kcal/mol

Physical Properties
Molecular Weight: 421.298 g/mol	logS: -5.26102	SlogP: 4.68782	Reactive groups: 0

Topological Properties
Globularity: 0.0443155	Sterimol/B1: 2.64995	Sterimol/B2: 3.58569	Sterimol/B3: 3.65377
Sterimol/B4: 8.86794	Sterimol/L: 17.9187

Surface and Volume Properties
Accessible surface: 663.601	Positive charged surface: 357.119	Negative charged surface: 306.482	Volume: 360.375
Hydrophobic surface: 575.396	Hydrophilic surface: 88.205

Pharmacophoric Properties
Hydrogen bond donors: 1	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.