MMsINC Database Search


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MMsINC code: MMs00882975

Type: Neutral
Formula: C₂₂H₁₉BrN₄O

SMILES:

Brc1cc2c(nc(cc2C(=O)NCc2cn(nc2)C)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C22H19BrN4O/c1-14-3-5-16(6-4-14)21-10-19(18-9-17(23)7-8-20(18)26-21)22(28)24-11-15-12-25-27(2)13-15/h3-10,12-13H,11H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0577 kcal/mol

Physical Properties
Molecular Weight: 435.325 g/mol	logS: -6.17699	SlogP: 5.26182	Reactive groups: 0

Topological Properties
Globularity: 0.0410785	Sterimol/B1: 2.11296	Sterimol/B2: 3.59204	Sterimol/B3: 4.00764
Sterimol/B4: 14.4434	Sterimol/L: 15.5634

Surface and Volume Properties
Accessible surface: 700.921	Positive charged surface: 382.341	Negative charged surface: 307.96	Volume: 378.875
Hydrophobic surface: 607.843	Hydrophilic surface: 93.078

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.