MMsINC Database Search


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MMsINC code: MMs02456643

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2825 kcal/mol

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

Topological Properties
Globularity: 0.143256	Sterimol/B1: 2.26448	Sterimol/B2: 3.04751	Sterimol/B3: 3.17242
Sterimol/B4: 7.2518	Sterimol/L: 11.3474

Surface and Volume Properties
Accessible surface: 395.219	Positive charged surface: 278.262	Negative charged surface: 116.956	Volume: 180.625
Hydrophobic surface: 204.796	Hydrophilic surface: 190.423

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

MMs02456644
NCID-ZINC05373122