MMsINC Database Search


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MMsINC code: MMs02720089

Type: Neutral
Formula: C₂₁H₁₇BrN₄O

SMILES:

Brc1cc2c(nc(cc2C(=O)NCc2cn(nc2)C)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3669 kcal/mol

Physical Properties
Molecular Weight: 421.298 g/mol	logS: -5.70307	SlogP: 4.9534	Reactive groups: 0

Topological Properties
Globularity: 0.0333057	Sterimol/B1: 2.44398	Sterimol/B2: 4.76995	Sterimol/B3: 6.66792
Sterimol/B4: 8.91831	Sterimol/L: 16.1218

Surface and Volume Properties
Accessible surface: 668.113	Positive charged surface: 359.568	Negative charged surface: 296.617	Volume: 362.5
Hydrophobic surface: 573.727	Hydrophilic surface: 94.386

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.