MMsINC Database Search


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MMsINC code: MMs00754882

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1ccc(nc1)N1C(C(C(=O)C)=C(O)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C18H15BrN2O3/c1-10-3-5-12(6-4-10)16-15(11(2)22)17(23)18(24)21(16)14-8-7-13(19)9-20-14/h3-9,16,23H,1-2H3/t16-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3494 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -4.54335	SlogP: 3.73702	Reactive groups: 1

Topological Properties
Globularity: 0.234448	Sterimol/B1: 2.36072	Sterimol/B2: 2.98097	Sterimol/B3: 4.59484
Sterimol/B4: 9.55594	Sterimol/L: 13.1265

Surface and Volume Properties
Accessible surface: 559.493	Positive charged surface: 284.36	Negative charged surface: 275.133	Volume: 317.625
Hydrophobic surface: 433.161	Hydrophilic surface: 126.332

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00754885
CHEMBRIDGE-ZINC03859506