MMsINC Database Search


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MMsINC code: MMs02477036

Type: Neutral
Formula: C₉H₁₆N₄O₄

SMILES:

O1C(CN=[N+]=[N-])C(O)C(NC(=O)C)CC1OC

InChI:

InChI=1/C9H16N4O4/c1-5(14)12-6-3-8(16-2)17-7(9(6)15)4-11-13-10/h6-9,15H,3-4H2,1-2H3,(H,12,14)/t6-,7+,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3218 kcal/mol

Physical Properties
Molecular Weight: 244.251 g/mol	logS: -0.25067	SlogP: -0.0763	Reactive groups: 1

Topological Properties
Globularity: 0.334429	Sterimol/B1: 3.24387	Sterimol/B2: 3.59519	Sterimol/B3: 5.57792
Sterimol/B4: 6.73026	Sterimol/L: 12.3133

Surface and Volume Properties
Accessible surface: 460.455	Positive charged surface: 299.081	Negative charged surface: 161.374	Volume: 217.75
Hydrophobic surface: 278.614	Hydrophilic surface: 181.841

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.