MMsINC Database Search


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MMsINC code: MMs02813786

Type: Neutral
Formula: C₉H₁₆N₃O₃+

SMILES:

O(C(=O)C(NC(=O)C[N+]#N)CCCC)C

InChI:

InChI=1/C9H15N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.83128 kcal/mol

Physical Properties
Molecular Weight: 214.245 g/mol	logS: -1.7418	SlogP: 0.68748	Reactive groups: 0

Topological Properties
Globularity: 0.0860338	Sterimol/B1: 2.85617	Sterimol/B2: 3.08728	Sterimol/B3: 6.0143
Sterimol/B4: 6.34136	Sterimol/L: 12.1948

Surface and Volume Properties
Accessible surface: 461.521	Positive charged surface: 318.533	Negative charged surface: 142.988	Volume: 208.875
Hydrophobic surface: 300.586	Hydrophilic surface: 160.935

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

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.