MMsINC Database Search


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MMsINC code: MMs00694394

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₃

SMILES:

Brc1ccccc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C17H13BrN2O3/c1-10(15(21)19-14-9-5-4-8-13(14)18)20-16(22)11-6-2-3-7-12(11)17(20)23/h2-10H,1H3,(H,19,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8294 kcal/mol

Physical Properties
Molecular Weight: 373.206 g/mol	logS: -5.34876	SlogP: 3.0723	Reactive groups: 0

Topological Properties
Globularity: 0.0827443	Sterimol/B1: 2.21127	Sterimol/B2: 2.28151	Sterimol/B3: 5.25712
Sterimol/B4: 6.94366	Sterimol/L: 15.9338

Surface and Volume Properties
Accessible surface: 549.139	Positive charged surface: 251.625	Negative charged surface: 297.513	Volume: 301.25
Hydrophobic surface: 444.081	Hydrophilic surface: 105.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.