MMsINC Database Search


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MMsINC code: MMs03821887

Type: Neutral
Formula: C₁₇H₁₅BrN₄

SMILES:

Brc1ccc(-n2nc(c3CCNc23)Cc2ncccc2)cc1

InChI:

InChI=1/C17H15BrN4/c18-12-4-6-14(7-5-12)22-17-15(8-10-20-17)16(21-22)11-13-3-1-2-9-19-13/h1-7,9,20H,8,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.332 kcal/mol

Physical Properties
Molecular Weight: 355.239 g/mol	logS: -3.7714	SlogP: 3.58854	Reactive groups: 0

Topological Properties
Globularity: 0.136207	Sterimol/B1: 2.47317	Sterimol/B2: 3.4665	Sterimol/B3: 4.26415
Sterimol/B4: 8.01528	Sterimol/L: 15.7011

Surface and Volume Properties
Accessible surface: 568.901	Positive charged surface: 327.924	Negative charged surface: 240.977	Volume: 302.125
Hydrophobic surface: 522.611	Hydrophilic surface: 46.29

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.