MMsINC Database Search


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MMsINC code: MMs03191218

Type: Neutral
Formula: C₁₇H₁₄BrN₃O₂

SMILES:

Brc1ccc(-n2nc(C)c(-c3cc([N+](=O)[O-])ccc3)c2C)cc1

InChI:

InChI=1/C17H14BrN3O2/c1-11-17(13-4-3-5-16(10-13)21(22)23)12(2)20(19-11)15-8-6-14(18)7-9-15/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3159 kcal/mol

Physical Properties
Molecular Weight: 372.222 g/mol	logS: -6.47257	SlogP: 4.82684	Reactive groups: 0

Topological Properties
Globularity: 0.0814764	Sterimol/B1: 2.11456	Sterimol/B2: 2.23907	Sterimol/B3: 5.46535
Sterimol/B4: 6.79595	Sterimol/L: 17.6943

Surface and Volume Properties
Accessible surface: 570.955	Positive charged surface: 230.649	Negative charged surface: 340.306	Volume: 308
Hydrophobic surface: 469.912	Hydrophilic surface: 101.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.