MMsINC Database Search


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MMsINC code: MMs00885368

Type: Neutral
Formula: C₂₁H₁₇BrN₄

SMILES:

Brc1ccc(-n2cc(c3c2ncnc3NCC=C)-c2ccccc2)cc1

InChI:

InChI=1/C21H17BrN4/c1-2-12-23-20-19-18(15-6-4-3-5-7-15)13-26(21(19)25-14-24-20)17-10-8-16(22)9-11-17/h2-11,13-14H,1,12H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6855 kcal/mol

Physical Properties
Molecular Weight: 405.299 g/mol	logS: -7.65329	SlogP: 5.4479	Reactive groups: 0

Topological Properties
Globularity: 0.0551933	Sterimol/B1: 2.75728	Sterimol/B2: 3.7456	Sterimol/B3: 3.9022
Sterimol/B4: 7.86774	Sterimol/L: 18.4615

Surface and Volume Properties
Accessible surface: 632.525	Positive charged surface: 334.233	Negative charged surface: 293.803	Volume: 355.5
Hydrophobic surface: 515.303	Hydrophilic surface: 117.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.