MMsINC Database Search


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MMsINC code: MMs01469883

Type: Neutral
Formula: C₁₄H₁₈BrN₃O₄

SMILES:

Brc1cc(cnc1)C(OCC(=O)NC(=O)NCCC(C)C)=O

InChI:

InChI=1/C14H18BrN3O4/c1-9(2)3-4-17-14(21)18-12(19)8-22-13(20)10-5-11(15)7-16-6-10/h5-7,9H,3-4,8H2,1-2H3,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7689 kcal/mol

Physical Properties
Molecular Weight: 372.219 g/mol	logS: -3.55938	SlogP: 1.8728	Reactive groups: 0

Topological Properties
Globularity: 0.0119555	Sterimol/B1: 2.41205	Sterimol/B2: 3.22072	Sterimol/B3: 3.60015
Sterimol/B4: 4.43631	Sterimol/L: 21.9734

Surface and Volume Properties
Accessible surface: 607.185	Positive charged surface: 371.765	Negative charged surface: 235.42	Volume: 307.25
Hydrophobic surface: 407.313	Hydrophilic surface: 199.872

Pharmacophoric Properties
Hydrogen bond donors: 2	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.