MMsINC Database Search


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MMsINC code: MMs01288708

Type: Neutral
Formula: C₁₆H₁₁BrN₂O₃

SMILES:

Brc1ccc(NC(=O)C(=O)C2c3c(NC2=O)cccc3)cc1

InChI:

InChI=1/C16H11BrN2O3/c17-9-5-7-10(8-6-9)18-16(22)14(20)13-11-3-1-2-4-12(11)19-15(13)21/h1-8,13H,(H,18,22)(H,19,21)/t13-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1607 kcal/mol

Physical Properties
Molecular Weight: 359.179 g/mol	logS: -5.06357	SlogP: 2.6926	Reactive groups: 0

Topological Properties
Globularity: 0.0317218	Sterimol/B1: 2.38948	Sterimol/B2: 2.48706	Sterimol/B3: 3.61755
Sterimol/B4: 6.53391	Sterimol/L: 17.8281

Surface and Volume Properties
Accessible surface: 541.644	Positive charged surface: 243.636	Negative charged surface: 298.008	Volume: 282.625
Hydrophobic surface: 404.478	Hydrophilic surface: 137.166

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01288711
ENAMINE-ZINC02962488