MMsINC Database Search


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MMsINC code: MMs03616246

Type: Neutral
Formula: C₁₀H₁₁BrN₅O₂+

SMILES:

Brc1[n+](c2c([nH]1)N(C)C(=O)N(C)C2=O)CCC#N

InChI:

InChI=1/C10H10BrN5O2/c1-14-7-6(8(17)15(2)10(14)18)16(5-3-4-12)9(11)13-7/h3,5H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.86558 kcal/mol

Physical Properties
Molecular Weight: 313.135 g/mol	logS: -2.61536	SlogP: 0.886584	Reactive groups: 0

Topological Properties
Globularity: 0.0572324	Sterimol/B1: 2.54806	Sterimol/B2: 2.9481	Sterimol/B3: 3.57474
Sterimol/B4: 6.88524	Sterimol/L: 13.0235

Surface and Volume Properties
Accessible surface: 464.565	Positive charged surface: 292.375	Negative charged surface: 172.189	Volume: 237.75
Hydrophobic surface: 273.983	Hydrophilic surface: 190.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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.