MMsINC Database Search


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MMsINC code: MMs03653645

Type: Neutral
Formula: C₁₄H₁₀Br₂N₂O

SMILES:

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

InChI:

InChI=1/C14H10Br2N2O/c1-7-2-3-12-11(4-7)18-14(19-12)8-5-9(15)13(17)10(16)6-8/h2-6H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9493 kcal/mol

Physical Properties
Molecular Weight: 382.055 g/mol	logS: -7.07613	SlogP: 4.91042	Reactive groups: 0

Topological Properties
Globularity: 0.00335568	Sterimol/B1: 2.16919	Sterimol/B2: 2.51238	Sterimol/B3: 4.28191
Sterimol/B4: 5.72022	Sterimol/L: 15.6218

Surface and Volume Properties
Accessible surface: 523.401	Positive charged surface: 215.673	Negative charged surface: 307.727	Volume: 274.375
Hydrophobic surface: 445.586	Hydrophilic surface: 77.815

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.