MMsINC Database Search


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MMsINC code: MMs02848684

Type: Neutral
Formula: C₁₁H₁₄N₄O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CN1CCCC1

InChI:

InChI=1/C11H14N4O4/c16-10(8-14-5-1-2-6-14)13-12-7-9-3-4-11(19-9)15(17)18/h3-4,7H,1-2,5-6,8H2,(H,13,16)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9169 kcal/mol

Physical Properties
Molecular Weight: 266.257 g/mol	logS: -3.07358	SlogP: 0.7337	Reactive groups: 0

Topological Properties
Globularity: 0.0226726	Sterimol/B1: 2.53178	Sterimol/B2: 2.85101	Sterimol/B3: 3.43683
Sterimol/B4: 6.31256	Sterimol/L: 17.1178

Surface and Volume Properties
Accessible surface: 512.823	Positive charged surface: 316.9	Negative charged surface: 195.923	Volume: 236.625
Hydrophobic surface: 313.538	Hydrophilic surface: 199.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02848685
PUBCHEM-ZINC02010332