MMsINC Database Search


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MMsINC code: MMs03248976

Type: Neutral
Formula: C₁₀H₁₁BrN₂O₃

SMILES:

BrC(C(=O)Nc1ccc([N+](=O)[O-])cc1C)C

InChI:

InChI=1/C10H11BrN2O3/c1-6-5-8(13(15)16)3-4-9(6)12-10(14)7(2)11/h3-5,7H,1-2H3,(H,12,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6805 kcal/mol

Physical Properties
Molecular Weight: 287.113 g/mol	logS: -3.95841	SlogP: 3.04502	Reactive groups: 0

Topological Properties
Globularity: 0.051493	Sterimol/B1: 2.0141	Sterimol/B2: 3.14322	Sterimol/B3: 4.18103
Sterimol/B4: 6.66283	Sterimol/L: 13.8749

Surface and Volume Properties
Accessible surface: 448.745	Positive charged surface: 184.707	Negative charged surface: 264.038	Volume: 218.25
Hydrophobic surface: 237.777	Hydrophilic surface: 210.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.