MMsINC Database Search


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MMsINC code: MMs02397458

Type: Neutral
Formula: C₁₃H₁₉N₅O₄

SMILES:

o1c(ccc1[N+](=O)[O-])/C(=N\NC(=O)N)/CCN1CCCCC1

InChI:

InChI=1/C13H19N5O4/c14-13(19)16-15-10(6-9-17-7-2-1-3-8-17)11-4-5-12(22-11)18(20)21/h4-5H,1-3,6-9H2,(H3,14,16,19)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2768 kcal/mol

Physical Properties
Molecular Weight: 309.326 g/mol	logS: -3.40328	SlogP: 1.4362	Reactive groups: 0

Topological Properties
Globularity: 0.0714968	Sterimol/B1: 3.10474	Sterimol/B2: 3.66385	Sterimol/B3: 6.06747
Sterimol/B4: 7.3549	Sterimol/L: 13.984

Surface and Volume Properties
Accessible surface: 559.899	Positive charged surface: 344.324	Negative charged surface: 215.575	Volume: 280.75
Hydrophobic surface: 315.371	Hydrophilic surface: 244.528

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

MMs02397459
NCID-ZINC04722188