MMsINC Database Search


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MMsINC code: MMs01058384

Type: Neutral
Formula: C₁₆H₁₆BrN₅

SMILES:

Brc1cc(C)c(Nc2ncnc3n4CCCCc4nc23)cc1

InChI:

InChI=1/C16H16BrN5/c1-10-8-11(17)5-6-12(10)20-15-14-16(19-9-18-15)22-7-3-2-4-13(22)21-14/h5-6,8-9H,2-4,7H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0774 kcal/mol

Physical Properties
Molecular Weight: 358.243 g/mol	logS: -4.96762	SlogP: 4.24349	Reactive groups: 0

Topological Properties
Globularity: 0.0268512	Sterimol/B1: 2.11152	Sterimol/B2: 2.38361	Sterimol/B3: 3.62873
Sterimol/B4: 7.61966	Sterimol/L: 17.3631

Surface and Volume Properties
Accessible surface: 556.113	Positive charged surface: 355.001	Negative charged surface: 201.112	Volume: 298.125
Hydrophobic surface: 475.073	Hydrophilic surface: 81.04

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.