MMsINC Database Search


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MMsINC code: MMs03633999

Type: Neutral
Formula: C₁₅H₁₂Br₂N₂O

SMILES:

Brc1cc(cc(Br)c1N)-c1oc2c(n1)cc(cc2)CC

InChI:

InChI=1/C15H12Br2N2O/c1-2-8-3-4-13-12(5-8)19-15(20-13)9-6-10(16)14(18)11(17)7-9/h3-7H,2,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9117 kcal/mol

Physical Properties
Molecular Weight: 396.082 g/mol	logS: -7.59135	SlogP: 5.16437	Reactive groups: 0

Topological Properties
Globularity: 0.015912	Sterimol/B1: 2.0703	Sterimol/B2: 3.46449	Sterimol/B3: 4.39698
Sterimol/B4: 5.56407	Sterimol/L: 16.4467

Surface and Volume Properties
Accessible surface: 546.27	Positive charged surface: 242.39	Negative charged surface: 303.88	Volume: 291.5
Hydrophobic surface: 446.096	Hydrophilic surface: 100.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.