MMsINC Database Search


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MMsINC code: MMs02317830

Type: Neutral
Formula: C₁₀H₁₂N₄O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=C\C=N\N(CCO)C(=O)N

InChI:

InChI=1/C10H12N4O5/c11-10(16)13(6-7-15)12-5-1-2-8-3-4-9(19-8)14(17)18/h1-5,15H,6-7H2,(H2,11,16)/b2-1+,12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0952 kcal/mol

Physical Properties
Molecular Weight: 268.229 g/mol	logS: -2.76781	SlogP: 0.5598	Reactive groups: 0

Topological Properties
Globularity: 0.0311087	Sterimol/B1: 2.55444	Sterimol/B2: 2.73324	Sterimol/B3: 3.56281
Sterimol/B4: 6.34631	Sterimol/L: 15.543

Surface and Volume Properties
Accessible surface: 499.798	Positive charged surface: 283.292	Negative charged surface: 216.506	Volume: 228.5
Hydrophobic surface: 227.892	Hydrophilic surface: 271.906

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.