MMsINC Database Search


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MMsINC code: MMs02261293

Type: Neutral
Formula: C₁₀H₁₀BrN₃O₅

SMILES:

BrC(CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C

InChI:

InChI=1/C10H10BrN3O5/c1-6(11)5-12-10(15)7-2-8(13(16)17)4-9(3-7)14(18)19/h2-4,6H,5H2,1H3,(H,12,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0085 kcal/mol

Physical Properties
Molecular Weight: 332.11 g/mol	logS: -4.53221	SlogP: 2.4361	Reactive groups: 0

Topological Properties
Globularity: 0.0185338	Sterimol/B1: 2.39007	Sterimol/B2: 3.74479	Sterimol/B3: 4.76246
Sterimol/B4: 5.46771	Sterimol/L: 14.872

Surface and Volume Properties
Accessible surface: 489.665	Positive charged surface: 171.223	Negative charged surface: 318.442	Volume: 238.625
Hydrophobic surface: 188.08	Hydrophilic surface: 301.585

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.