MMsINC Database Search


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MMsINC code: MMs03218546

Type: Neutral
Formula: C₁₁H₇BrN₂O

SMILES:

Brc1cc2[nH]c3c(c2cc1O)ccnc3

InChI:

InChI=1/C11H7BrN2O/c12-8-4-9-7(3-11(8)15)6-1-2-13-5-10(6)14-9/h1-5,14-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3576 kcal/mol

Physical Properties
Molecular Weight: 263.094 g/mol	logS: -2.99176	SlogP: 3.1842	Reactive groups: 0

Topological Properties
Globularity: 0.00392665	Sterimol/B1: 2.19715	Sterimol/B2: 2.24266	Sterimol/B3: 2.50595
Sterimol/B4: 5.51753	Sterimol/L: 12.6364

Surface and Volume Properties
Accessible surface: 401.402	Positive charged surface: 205.468	Negative charged surface: 183.464	Volume: 199.875
Hydrophobic surface: 320.363	Hydrophilic surface: 81.039

Pharmacophoric Properties
Hydrogen bond donors: 2	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.