MMsINC Database Search


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MMsINC code: MMs02815368

Type: Neutral
Formula: C₁₀H₁₆N₃O₄P

SMILES:

P(OCC)(OCC)(=O)N=Nc1ccc(OC)nc1

InChI:

InChI=1/C10H16N3O4P/c1-4-16-18(14,17-5-2)13-12-9-6-7-10(15-3)11-8-9/h6-8H,4-5H2,1-3H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8877 kcal/mol

Physical Properties
Molecular Weight: 273.229 g/mol	logS: -1.3445	SlogP: 2.2848	Reactive groups: 0

Topological Properties
Globularity: 0.0403284	Sterimol/B1: 2.4473	Sterimol/B2: 2.47969	Sterimol/B3: 4.40691
Sterimol/B4: 9.72992	Sterimol/L: 14.7635

Surface and Volume Properties
Accessible surface: 528.255	Positive charged surface: 377.431	Negative charged surface: 150.823	Volume: 249.125
Hydrophobic surface: 402.423	Hydrophilic surface: 125.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.