MMsINC Database Search


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MMsINC code: MMs01699411

Type: Neutral
Formula: C₁₇H₁₁BrN₄O₂

SMILES:

Brc1cc2c(ncnc2OCC(=O)Nc2ccccc2C#N)cc1

InChI:

InChI=1/C17H11BrN4O2/c18-12-5-6-15-13(7-12)17(21-10-20-15)24-9-16(23)22-14-4-2-1-3-11(14)8-19/h1-7,10H,9H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2695 kcal/mol

Physical Properties
Molecular Weight: 383.205 g/mol	logS: -5.93381	SlogP: 3.28148	Reactive groups: 0

Topological Properties
Globularity: 0.0114952	Sterimol/B1: 2.51111	Sterimol/B2: 3.11871	Sterimol/B3: 4.77902
Sterimol/B4: 6.54007	Sterimol/L: 16.8368

Surface and Volume Properties
Accessible surface: 590.131	Positive charged surface: 291.873	Negative charged surface: 292.693	Volume: 308.75
Hydrophobic surface: 407.812	Hydrophilic surface: 182.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.