MMsINC Database Search


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MMsINC code: MMs03466294

Type: Ionized
Formula: C₁₃H₂₀N₅O₄+

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CC[NH+]1CCN(CC1)C

InChI:

InChI=1/C13H19N5O4/c1-16-6-8-17(9-7-16)5-4-12(19)15-14-10-11-2-3-13(22-11)18(20)21/h2-3,10H,4-9H2,1H3,(H,15,19)/p+1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9103 kcal/mol

Physical Properties
Molecular Weight: 310.334 g/mol	logS: -2.42546	SlogP: -1.1417	Reactive groups: 0

Topological Properties
Globularity: 0.0194965	Sterimol/B1: 3.1882	Sterimol/B2: 3.31436	Sterimol/B3: 3.58072
Sterimol/B4: 5.05819	Sterimol/L: 20.2771

Surface and Volume Properties
Accessible surface: 588.755	Positive charged surface: 409.101	Negative charged surface: 179.654	Volume: 287
Hydrophobic surface: 364.346	Hydrophilic surface: 224.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03466293
PUBCHEM-ZINC05966506