MMsINC Database Search


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MMsINC code: MMs03404226

Type: Neutral
Formula: C₁₁H₁₃BrClN₄O₂+

SMILES:

Brc1[n+](c2c([nH]1)N(C)C(=O)N(C)C2=O)C\C=C(/Cl)\C

InChI:

InChI=1/C11H12BrClN4O2/c1-6(13)4-5-17-7-8(14-10(17)12)15(2)11(19)16(3)9(7)18/h4H,5H2,1-3H3/p+1/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.40415 kcal/mol

Physical Properties
Molecular Weight: 348.608 g/mol	logS: -3.70008	SlogP: 2.2244	Reactive groups: 0

Topological Properties
Globularity: 0.0617684	Sterimol/B1: 2.53834	Sterimol/B2: 4.71571	Sterimol/B3: 4.71876
Sterimol/B4: 5.04974	Sterimol/L: 13.3708

Surface and Volume Properties
Accessible surface: 492.773	Positive charged surface: 277.677	Negative charged surface: 215.096	Volume: 263.25
Hydrophobic surface: 375.848	Hydrophilic surface: 116.925

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.