MMsINC Database Search


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MMsINC code: MMs03403035

Type: Neutral
Formula: C₁₃H₁₉BrN₅O₃+

SMILES:

Brc1[n+](c2c([nH]1)N(C)C(=O)N(CC(=O)N)C2=O)CCCCC

InChI:

InChI=1/C13H18BrN5O3/c1-3-4-5-6-18-9-10(16-12(18)14)17(2)13(22)19(11(9)21)7-8(15)20/h3-7H2,1-2H3,(H2,15,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.22873 kcal/mol

Physical Properties
Molecular Weight: 373.231 g/mol	logS: -4.19405	SlogP: 1.0186	Reactive groups: 0

Topological Properties
Globularity: 0.0662649	Sterimol/B1: 2.92869	Sterimol/B2: 3.60425	Sterimol/B3: 4.98634
Sterimol/B4: 7.61384	Sterimol/L: 14.4362

Surface and Volume Properties
Accessible surface: 567.826	Positive charged surface: 378.921	Negative charged surface: 188.905	Volume: 303
Hydrophobic surface: 340.439	Hydrophilic surface: 227.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.