MMsINC Database Search


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MMsINC code: MMs01669250

Type: Neutral
Formula: C₁₄H₁₄BrN₂O₂+

SMILES:

Brc1cc(C)c(NC(=O)C[n+]2cc(O)ccc2)cc1

InChI:

InChI=1/C14H13BrN2O2/c1-10-7-11(15)4-5-13(10)16-14(19)9-17-6-2-3-12(18)8-17/h2-8H,9H2,1H3,(H-,16,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.716 kcal/mol

Physical Properties
Molecular Weight: 322.182 g/mol	logS: -2.8817	SlogP: 2.65572	Reactive groups: 0

Topological Properties
Globularity: 0.075849	Sterimol/B1: 2.01764	Sterimol/B2: 3.19425	Sterimol/B3: 4.18272
Sterimol/B4: 6.99938	Sterimol/L: 15.2209

Surface and Volume Properties
Accessible surface: 518.958	Positive charged surface: 289.717	Negative charged surface: 229.241	Volume: 266.125
Hydrophobic surface: 410.364	Hydrophilic surface: 108.594

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.