MMsINC Database Search


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MMsINC code: MMs03784356

Type: Neutral
Formula: C₁₄H₁₀BrN₃O₄

SMILES:

Brc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C14H10BrN3O4/c15-11-6-5-8(18(21)22)7-10(11)14(20)17-12-4-2-1-3-9(12)13(16)19/h1-7H,(H2,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.004 kcal/mol

Physical Properties
Molecular Weight: 364.155 g/mol	logS: -5.48761	SlogP: 2.7085	Reactive groups: 0

Topological Properties
Globularity: 0.0182179	Sterimol/B1: 2.38635	Sterimol/B2: 3.36002	Sterimol/B3: 4.53591
Sterimol/B4: 6.20354	Sterimol/L: 14.1709

Surface and Volume Properties
Accessible surface: 513.816	Positive charged surface: 208.923	Negative charged surface: 304.893	Volume: 273.375
Hydrophobic surface: 322.237	Hydrophilic surface: 191.579

Pharmacophoric Properties
Hydrogen bond donors: 2	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.