MMsINC Database Search


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MMsINC code: MMs03206578

Type: Neutral
Formula: C₅H₈N₃O₃+

SMILES:

OC(=O)C(N)CC(=O)C[N+]#N

InChI:

InChI=1/C5H7N3O3/c6-4(5(10)11)1-3(9)2-8-7/h4H,1-2,6H2/p+1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.20669 kcal/mol

Physical Properties
Molecular Weight: 158.137 g/mol	logS: 0.49789	SlogP: -0.78942	Reactive groups: 1

Topological Properties
Globularity: 0.0992196	Sterimol/B1: 2.5875	Sterimol/B2: 2.65566	Sterimol/B3: 3.18515
Sterimol/B4: 4.2043	Sterimol/L: 11.5283

Surface and Volume Properties
Accessible surface: 338.761	Positive charged surface: 196.764	Negative charged surface: 141.998	Volume: 134.875
Hydrophobic surface: 96.371	Hydrophilic surface: 242.39

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.