MMsINC Database Search


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MMsINC code: MMs01257863

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

o1c(nnc1COC(=O)c1cccnc1OCC)-c1ccccc1

InChI:

InChI=1/C17H15N3O4/c1-2-22-16-13(9-6-10-18-16)17(21)23-11-14-19-20-15(24-14)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3634 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -4.76407	SlogP: 3.1537	Reactive groups: 0

Topological Properties
Globularity: 0.0465867	Sterimol/B1: 1.99522	Sterimol/B2: 3.86534	Sterimol/B3: 4.45794
Sterimol/B4: 7.78123	Sterimol/L: 19.0202

Surface and Volume Properties
Accessible surface: 608.138	Positive charged surface: 388.384	Negative charged surface: 219.754	Volume: 300
Hydrophobic surface: 456.38	Hydrophilic surface: 151.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.