MMsINC Database Search


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MMsINC code: MMs00603597

Type: Neutral
Formula: C₁₃H₁₁BrN₂O

SMILES:

Brc1ccccc1C(=O)NCc1cccnc1

InChI:

InChI=1/C13H11BrN2O/c14-12-6-2-1-5-11(12)13(17)16-9-10-4-3-7-15-8-10/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4506 kcal/mol

Physical Properties
Molecular Weight: 291.148 g/mol	logS: -3.13116	SlogP: 3.0405	Reactive groups: 0

Topological Properties
Globularity: 0.0616354	Sterimol/B1: 2.55959	Sterimol/B2: 3.57976	Sterimol/B3: 3.6505
Sterimol/B4: 6.80843	Sterimol/L: 14.2707

Surface and Volume Properties
Accessible surface: 476.901	Positive charged surface: 259.053	Negative charged surface: 217.848	Volume: 237.75
Hydrophobic surface: 428.905	Hydrophilic surface: 47.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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.