MMsINC Database Search


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MMsINC code: MMs00685008

Type: Neutral
Formula: C₁₇H₁₁BrN₂O₂

SMILES:

Brc1c2c3C(c4c(cccc4)C2=O)=C(N)C(=O)N(c3cc1)C

InChI:

InChI=1/C17H11BrN2O2/c1-20-11-7-6-10(18)13-14(11)12(15(19)17(20)22)8-4-2-3-5-9(8)16(13)21/h2-7H,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.797 kcal/mol

Physical Properties
Molecular Weight: 355.191 g/mol	logS: -5.1613	SlogP: 2.50529	Reactive groups: 0

Topological Properties
Globularity: 0.00973845	Sterimol/B1: 2.14601	Sterimol/B2: 2.51178	Sterimol/B3: 3.64574
Sterimol/B4: 8.20858	Sterimol/L: 12.9324

Surface and Volume Properties
Accessible surface: 470.84	Positive charged surface: 255.667	Negative charged surface: 215.173	Volume: 276
Hydrophobic surface: 366.907	Hydrophilic surface: 103.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.