MMsINC Database Search


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MMsINC code: MMs02821039

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O=C1NC(C(C(OCCOC)=O)C(N1)=C)c1cccnc1

InChI:

InChI=1/C14H17N3O4/c1-9-11(13(18)21-7-6-20-2)12(17-14(19)16-9)10-4-3-5-15-8-10/h3-5,8,11-12H,1,6-7H2,2H3,(H2,16,17,19)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8531 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -1.132	SlogP: 0.8505	Reactive groups: 1

Topological Properties
Globularity: 0.137042	Sterimol/B1: 2.75693	Sterimol/B2: 3.46863	Sterimol/B3: 4.98105
Sterimol/B4: 5.97159	Sterimol/L: 15.7481

Surface and Volume Properties
Accessible surface: 533.305	Positive charged surface: 394.379	Negative charged surface: 138.926	Volume: 268.25
Hydrophobic surface: 372.498	Hydrophilic surface: 160.807

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.