MMsINC Database Search


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MMsINC code: MMs00213971

Type: Neutral
Formula: C₁₇H₁₈BrN₃O

SMILES:

BrC=1C=Cc2n(C=1)c(NC(C)(C)C)c(n2)-c1ccc(O)cc1

InChI:

InChI=1/C17H18BrN3O/c1-17(2,3)20-16-15(11-4-7-13(22)8-5-11)19-14-9-6-12(18)10-21(14)16/h4-10,20,22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=287.53 kcal/mol

Physical Properties
Molecular Weight: 360.255 g/mol	logS: -4.89738	SlogP: 4.7951	Reactive groups: 0

Topological Properties
Globularity: 0.0752196	Sterimol/B1: 2.4031	Sterimol/B2: 4.13166	Sterimol/B3: 4.71622
Sterimol/B4: 6.9432	Sterimol/L: 15.6979

Surface and Volume Properties
Accessible surface: 537.938	Positive charged surface: 280.85	Negative charged surface: 257.088	Volume: 304.75
Hydrophobic surface: 419.898	Hydrophilic surface: 118.04

Pharmacophoric Properties
Hydrogen bond donors: 2	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.