MMsINC Database Search


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MMsINC code: MMs03839110

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₂

SMILES:

Brc1cc(ccc1)/C(=N/NC(=O)c1ccccc1O)/C

InChI:

InChI=1/C15H13BrN2O2/c1-10(11-5-4-6-12(16)9-11)17-18-15(20)13-7-2-3-8-14(13)19/h2-9,19H,1H3,(H,18,20)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.266 kcal/mol

Physical Properties
Molecular Weight: 333.185 g/mol	logS: -4.57275	SlogP: 3.3087	Reactive groups: 0

Topological Properties
Globularity: 0.0417057	Sterimol/B1: 2.42466	Sterimol/B2: 3.19873	Sterimol/B3: 3.5099
Sterimol/B4: 7.68267	Sterimol/L: 14.8282

Surface and Volume Properties
Accessible surface: 523.221	Positive charged surface: 244.994	Negative charged surface: 278.227	Volume: 275.75
Hydrophobic surface: 425.91	Hydrophilic surface: 97.311

Pharmacophoric Properties
Hydrogen bond donors: 2	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.