MMsINC Database Search


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MMsINC code: MMs03512513

Type: Neutral
Formula: C₁₇H₁₅BrN₄

SMILES:

Brc1cc(-n2nc(c3CCNc23)Cc2ncccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.7 kcal/mol

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

Topological Properties
Globularity: 0.145188	Sterimol/B1: 2.41267	Sterimol/B2: 4.29775	Sterimol/B3: 4.48274
Sterimol/B4: 7.91787	Sterimol/L: 14.4997

Surface and Volume Properties
Accessible surface: 569.344	Positive charged surface: 328.236	Negative charged surface: 241.108	Volume: 306.375
Hydrophobic surface: 523.054	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.