MMsINC Database Search


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MMsINC code: MMs02795535

Type: Neutral
Formula: C₁₄H₁₁BrN₂

SMILES:

BrC=1C=Cc2nc(cn2C=1)-c1ccc(cc1)C

InChI:

InChI=1/C14H11BrN2/c1-10-2-4-11(5-3-10)13-9-17-8-12(15)6-7-14(17)16-13/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1163 kcal/mol

Physical Properties
Molecular Weight: 287.16 g/mol	logS: -4.6439	SlogP: 4.18752	Reactive groups: 0

Topological Properties
Globularity: 0.00403848	Sterimol/B1: 2.16684	Sterimol/B2: 2.51221	Sterimol/B3: 3.79934
Sterimol/B4: 4.08887	Sterimol/L: 16.0046

Surface and Volume Properties
Accessible surface: 479.816	Positive charged surface: 209.794	Negative charged surface: 270.022	Volume: 243.375
Hydrophobic surface: 450.613	Hydrophilic surface: 29.203

Pharmacophoric Properties
Hydrogen bond donors: 0	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.