MMsINC Database Search


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MMsINC code: MMs03044543

Type: Neutral
Formula: C₁₈H₁₇BrN₄

SMILES:

Brc1ccc(-n2nc(c3CCCCNc23)-c2cccnc2)cc1

InChI:

InChI=1/C18H17BrN4/c19-14-6-8-15(9-7-14)23-18-16(5-1-2-11-21-18)17(22-23)13-4-3-10-20-12-13/h3-4,6-10,12,21H,1-2,5,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.875 kcal/mol

Physical Properties
Molecular Weight: 369.266 g/mol	logS: -4.46135	SlogP: 4.44497	Reactive groups: 0

Topological Properties
Globularity: 0.0701497	Sterimol/B1: 2.39523	Sterimol/B2: 2.48935	Sterimol/B3: 3.7604
Sterimol/B4: 8.85407	Sterimol/L: 16.6667

Surface and Volume Properties
Accessible surface: 572.347	Positive charged surface: 326.983	Negative charged surface: 245.364	Volume: 316.625
Hydrophobic surface: 521.312	Hydrophilic surface: 51.035

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.