MMsINC Database Search


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MMsINC code: MMs02703638

Type: Neutral
Formula: C₁₄H₁₇BrN₂

SMILES:

BrC(Cn1c2c(nc1C(C)(C)C)cccc2)=C

InChI:

InChI=1/C14H17BrN2/c1-10(15)9-17-12-8-6-5-7-11(12)16-13(17)14(2,3)4/h5-8H,1,9H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.945 kcal/mol

Physical Properties
Molecular Weight: 293.208 g/mol	logS: -3.9515	SlogP: 4.6177	Reactive groups: 0

Topological Properties
Globularity: 0.153812	Sterimol/B1: 2.26753	Sterimol/B2: 4.2354	Sterimol/B3: 4.81699
Sterimol/B4: 5.57297	Sterimol/L: 11.4964

Surface and Volume Properties
Accessible surface: 449.124	Positive charged surface: 234.99	Negative charged surface: 214.134	Volume: 254.75
Hydrophobic surface: 348.683	Hydrophilic surface: 100.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.