MMsINC Database Search


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MMsINC code: MMs03044584

Type: Neutral
Formula: C₁₉H₁₉BrN₄

SMILES:

Brc1ccc(-n2nc(c3CCCCNc23)Cc2ncccc2)cc1

InChI:

InChI=1/C19H19BrN4/c20-14-7-9-16(10-8-14)24-19-17(6-2-4-12-22-19)18(23-24)13-15-5-1-3-11-21-15/h1,3,5,7-11,22H,2,4,6,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.95 kcal/mol

Physical Properties
Molecular Weight: 383.293 g/mol	logS: -4.17494	SlogP: 4.36874	Reactive groups: 0

Topological Properties
Globularity: 0.149955	Sterimol/B1: 2.9435	Sterimol/B2: 3.37978	Sterimol/B3: 4.30176
Sterimol/B4: 8.45712	Sterimol/L: 15.6561

Surface and Volume Properties
Accessible surface: 598.559	Positive charged surface: 355.265	Negative charged surface: 243.294	Volume: 333.625
Hydrophobic surface: 567.663	Hydrophilic surface: 30.896

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.