MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01737559

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

O(C)c1cc2c3N=CN(CCO)C(=O)c3[nH]c2cc1OC

InChI:

InChI=1/C14H15N3O4/c1-20-10-5-8-9(6-11(10)21-2)16-13-12(8)15-7-17(3-4-18)14(13)19/h5-7,16,18H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1755 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -2.32278	SlogP: 1.293	Reactive groups: 0

Topological Properties
Globularity: 0.0354494	Sterimol/B1: 2.07881	Sterimol/B2: 2.99826	Sterimol/B3: 3.27141
Sterimol/B4: 7.47209	Sterimol/L: 15.4431

Surface and Volume Properties
Accessible surface: 514.997	Positive charged surface: 403.38	Negative charged surface: 106.053	Volume: 259.375
Hydrophobic surface: 358.415	Hydrophilic surface: 156.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.