MMsINC Database Search


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MMsINC code: MMs02485018

Type: Neutral
Formula: C₁₄H₁₅N₃O₇

SMILES:

O1C(COC(=O)C)C(OC(=O)C)CC1N1C(=CC(=O)NC1=O)C#N

InChI:

InChI=1/C14H15N3O7/c1-7(18)22-6-11-10(23-8(2)19)4-13(24-11)17-9(5-15)3-12(20)16-14(17)21/h3,10-11,13H,4,6H2,1-2H3,(H,16,20,21)/t10-,11+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4446 kcal/mol

Physical Properties
Molecular Weight: 337.288 g/mol	logS: -2.18827	SlogP: -0.444516	Reactive groups: 0

Topological Properties
Globularity: 0.166164	Sterimol/B1: 2.15489	Sterimol/B2: 3.47348	Sterimol/B3: 5.93777
Sterimol/B4: 11.0868	Sterimol/L: 14

Surface and Volume Properties
Accessible surface: 579.287	Positive charged surface: 328.619	Negative charged surface: 250.669	Volume: 285.75
Hydrophobic surface: 304.505	Hydrophilic surface: 274.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.