MMsINC Database Search


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MMsINC code: MMs02825072

Type: Neutral
Formula: C₁₅H₁₀Br₂N₂O₂

SMILES:

Brc1cc(N2C(=Nc3c(cccc3)C2=O)C)cc(Br)c1O

InChI:

InChI=1/C15H10Br2N2O2/c1-8-18-13-5-3-2-4-10(13)15(21)19(8)9-6-11(16)14(20)12(17)7-9/h2-7,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4962 kcal/mol

Physical Properties
Molecular Weight: 410.065 g/mol	logS: -5.73551	SlogP: 4.6275	Reactive groups: 0

Topological Properties
Globularity: 0.0946738	Sterimol/B1: 2.44426	Sterimol/B2: 5.00235	Sterimol/B3: 5.00845
Sterimol/B4: 6.64249	Sterimol/L: 14.8133

Surface and Volume Properties
Accessible surface: 535.29	Positive charged surface: 211.288	Negative charged surface: 324.002	Volume: 292.875
Hydrophobic surface: 455.673	Hydrophilic surface: 79.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.