MMsINC Database Search


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MMsINC code: MMs02467345

Type: Neutral
Formula: C₈H₁₃N₃O₄

SMILES:

O1C2C(OC1(C)C)OCC(N=[N+]=[N-])C2O

InChI:

InChI=1/C8H13N3O4/c1-8(2)14-6-5(12)4(10-11-9)3-13-7(6)15-8/h4-7,12H,3H2,1-2H3/t4-,5+,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3036 kcal/mol

Physical Properties
Molecular Weight: 215.209 g/mol	logS: -0.87083	SlogP: 0.534	Reactive groups: 1

Topological Properties
Globularity: 0.154755	Sterimol/B1: 2.66144	Sterimol/B2: 3.39637	Sterimol/B3: 3.65577
Sterimol/B4: 5.4265	Sterimol/L: 11.9243

Surface and Volume Properties
Accessible surface: 394.873	Positive charged surface: 239.91	Negative charged surface: 154.963	Volume: 183.75
Hydrophobic surface: 189.765	Hydrophilic surface: 205.108

Pharmacophoric Properties
Hydrogen bond donors: 1	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.