MMsINC Database Search


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MMsINC code: MMs03779825

Type: Neutral
Formula: C₁₃H₁₈BrN₅O₄

SMILES:

BrCCCN1C(=O)C(=CN(C2OC(CO)C(N=[N+]=[N-])C2)C1=O)C

InChI:

InChI=1/C13H18BrN5O4/c1-8-6-19(13(22)18(12(8)21)4-2-3-14)11-5-9(16-17-15)10(7-20)23-11/h6,9-11,20H,2-5,7H2,1H3/t9-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8286 kcal/mol

Physical Properties
Molecular Weight: 388.222 g/mol	logS: -1.85088	SlogP: 1.7256	Reactive groups: 1

Topological Properties
Globularity: 0.155085	Sterimol/B1: 2.02748	Sterimol/B2: 4.62583	Sterimol/B3: 5.74924
Sterimol/B4: 7.70303	Sterimol/L: 15.6853

Surface and Volume Properties
Accessible surface: 595.061	Positive charged surface: 315.48	Negative charged surface: 279.58	Volume: 306
Hydrophobic surface: 293.018	Hydrophilic surface: 302.043

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.