MMsINC Database Search


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MMsINC code: MMs00505559

Type: Neutral
Formula: C₁₂H₁₃BrN₂

SMILES:

BrC(Cn1c2cc(C)c(cc2nc1)C)=C

InChI:

InChI=1/C12H13BrN2/c1-8-4-11-12(5-9(8)2)15(7-14-11)6-10(3)13/h4-5,7H,3,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4944 kcal/mol

Physical Properties
Molecular Weight: 265.154 g/mol	logS: -4.30174	SlogP: 3.93704	Reactive groups: 0

Topological Properties
Globularity: 0.0718435	Sterimol/B1: 2.96178	Sterimol/B2: 3.42381	Sterimol/B3: 3.71102
Sterimol/B4: 5.30019	Sterimol/L: 12.248

Surface and Volume Properties
Accessible surface: 434.808	Positive charged surface: 230.27	Negative charged surface: 204.538	Volume: 227.875
Hydrophobic surface: 363.563	Hydrophilic surface: 71.245

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.