MMsINC Database Search


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MMsINC code: MMs01692221

Type: Neutral
Formula: C₁₇H₁₄BrN₃O₂

SMILES:

Brc1cc(C)c(NC(=O)c2ccc(NC(=O)CC#N)cc2)cc1

InChI:

InChI=1/C17H14BrN3O2/c1-11-10-13(18)4-7-15(11)21-17(23)12-2-5-14(6-3-12)20-16(22)8-9-19/h2-7,10H,8H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6873 kcal/mol

Physical Properties
Molecular Weight: 372.222 g/mol	logS: -5.06711	SlogP: 3.862	Reactive groups: 0

Topological Properties
Globularity: 0.0117249	Sterimol/B1: 1.97634	Sterimol/B2: 2.56072	Sterimol/B3: 2.93648
Sterimol/B4: 6.66483	Sterimol/L: 20.1401

Surface and Volume Properties
Accessible surface: 587.286	Positive charged surface: 285.858	Negative charged surface: 301.427	Volume: 310.375
Hydrophobic surface: 433.744	Hydrophilic surface: 153.542

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.