MMsINC Database Search


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MMsINC code: MMs00759917

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1cc(C2NC(Cc3c2[nH]c2c3cccc2)C(O)=O)c(O)cc1

InChI:

InChI=1/C18H15BrN2O3/c19-9-5-6-15(22)12(7-9)17-16-11(8-14(21-17)18(23)24)10-3-1-2-4-13(10)20-16/h1-7,14,17,20-22H,8H2,(H,23,24)/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8744 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -4.24425	SlogP: 3.41977	Reactive groups: 0

Topological Properties
Globularity: 0.171932	Sterimol/B1: 4.35951	Sterimol/B2: 4.92772	Sterimol/B3: 4.99694
Sterimol/B4: 5.8591	Sterimol/L: 13.6971

Surface and Volume Properties
Accessible surface: 558.117	Positive charged surface: 268.711	Negative charged surface: 284.664	Volume: 312.75
Hydrophobic surface: 392.918	Hydrophilic surface: 165.199

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.