MMsINC Database Search


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MMsINC code: MMs03407028

Type: Neutral
Formula: C₆H₁₃N₃O₃

SMILES:

OC(=O)C(N)CCC[N+]([O-])=NC

InChI:

InChI=1/C6H13N3O3/c1-8-9(12)4-2-3-5(7)6(10)11/h5H,2-4,7H2,1H3,(H,10,11)/b9-8-/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6286 kcal/mol

Physical Properties
Molecular Weight: 175.188 g/mol	logS: -0.05399	SlogP: -0.2292	Reactive groups: 0

Topological Properties
Globularity: 0.0629945	Sterimol/B1: 2.89309	Sterimol/B2: 3.39632	Sterimol/B3: 3.4111
Sterimol/B4: 3.7893	Sterimol/L: 13.2089

Surface and Volume Properties
Accessible surface: 396.464	Positive charged surface: 280.613	Negative charged surface: 115.85	Volume: 164.5
Hydrophobic surface: 202.474	Hydrophilic surface: 193.99

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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.