MMsINC Database Search


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MMsINC code: MMs03524882

Type: Neutral
Formula: C₈H₁₁N₅O₃

SMILES:

O=C1NC(=O)N(C=C1C)CC(O)CN=[N+]=[N-]

InChI:

InChI=1/C8H11N5O3/c1-5-3-13(8(16)11-7(5)15)4-6(14)2-10-12-9/h3,6,14H,2,4H2,1H3,(H,11,15,16)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1237 kcal/mol

Physical Properties
Molecular Weight: 225.208 g/mol	logS: -0.28759	SlogP: 0.1132	Reactive groups: 1

Topological Properties
Globularity: 0.071374	Sterimol/B1: 2.41312	Sterimol/B2: 2.82341	Sterimol/B3: 3.35775
Sterimol/B4: 5.7162	Sterimol/L: 13.6494

Surface and Volume Properties
Accessible surface: 417.461	Positive charged surface: 226.393	Negative charged surface: 191.068	Volume: 191.875
Hydrophobic surface: 178.018	Hydrophilic surface: 239.443

Pharmacophoric Properties
Hydrogen bond donors: 2	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.