MMsINC Database Search


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MMsINC code: MMs02516535

Type: Neutral
Formula: C₁₄H₂₀BrN₅O₄

SMILES:

BrCCCCN1C(=O)C(=CN(C2OC(CO)C(N=[N+]=[N-])C2)C1=O)C

InChI:

InChI=1/C14H20BrN5O4/c1-9-7-20(12-6-10(17-18-16)11(8-21)24-12)14(23)19(13(9)22)5-3-2-4-15/h7,10-12,21H,2-6,8H2,1H3/t10-,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2699 kcal/mol

Physical Properties
Molecular Weight: 402.249 g/mol	logS: -2.05265	SlogP: 2.1157	Reactive groups: 1

Topological Properties
Globularity: 0.0872406	Sterimol/B1: 1.969	Sterimol/B2: 3.30068	Sterimol/B3: 4.89275
Sterimol/B4: 10.383	Sterimol/L: 16.282

Surface and Volume Properties
Accessible surface: 620.045	Positive charged surface: 359.535	Negative charged surface: 260.51	Volume: 321.75
Hydrophobic surface: 342.675	Hydrophilic surface: 277.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.