MMsINC Database Search


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MMsINC code: MMs02456647

Type: Neutral
Formula: C₇H₁₄N₄O₃

SMILES:

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

InChI:

InChI=1/C7H14N4O3/c1-13-6-2-4(8)7(12)5(14-6)3-10-11-9/h4-7,12H,2-3,8H2,1H3/t4-,5+,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7872 kcal/mol

Physical Properties
Molecular Weight: 202.214 g/mol	logS: 0.2379	SlogP: -0.2537	Reactive groups: 1

Topological Properties
Globularity: 0.238768	Sterimol/B1: 2.35277	Sterimol/B2: 3.26052	Sterimol/B3: 3.39947
Sterimol/B4: 7.32322	Sterimol/L: 10.4263

Surface and Volume Properties
Accessible surface: 390.134	Positive charged surface: 265.379	Negative charged surface: 124.754	Volume: 179.75
Hydrophobic surface: 207.288	Hydrophilic surface: 182.846

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.