MMsINC Database Search


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MMsINC code: MMs02194733

Type: Neutral
Formula: C₁₄H₉BrN₂O

SMILES:

Brc1ccc(cc1)-c1oc(nc1)-c1ccncc1

InChI:

InChI=1/C14H9BrN2O/c15-12-3-1-10(2-4-12)13-9-17-14(18-13)11-5-7-16-8-6-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4885 kcal/mol

Physical Properties
Molecular Weight: 301.143 g/mol	logS: -5.1125	SlogP: 4.1661	Reactive groups: 0

Topological Properties
Globularity: 3.83195e-07	Sterimol/B1: 2.16407	Sterimol/B2: 2.16793	Sterimol/B3: 3.02937
Sterimol/B4: 5.44385	Sterimol/L: 16.2941

Surface and Volume Properties
Accessible surface: 481.033	Positive charged surface: 261.184	Negative charged surface: 219.849	Volume: 246.75
Hydrophobic surface: 439.035	Hydrophilic surface: 41.998

Pharmacophoric Properties
Hydrogen bond donors: 0	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.