MMsINC Database Search


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

MMsINC code: MMs00718001

Type: Neutral
Formula: C₁₅H₁₁N₃O₄

SMILES:

O=C1NC(=O)NC(=O)C1=Cc1c2c(n(c1)C(=O)C)cccc2

InChI:

InChI=1/C15H11N3O4/c1-8(19)18-7-9(10-4-2-3-5-12(10)18)6-11-13(20)16-15(22)17-14(11)21/h2-7H,1H3,(H2,16,17,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1502 kcal/mol

Physical Properties
Molecular Weight: 297.27 g/mol	logS: -3.38968	SlogP: 1.0508	Reactive groups: 0

Topological Properties
Globularity: 0.068157	Sterimol/B1: 2.38423	Sterimol/B2: 2.81929	Sterimol/B3: 3.65225
Sterimol/B4: 8.75266	Sterimol/L: 13.9748

Surface and Volume Properties
Accessible surface: 482.835	Positive charged surface: 252.155	Negative charged surface: 225.454	Volume: 254.25
Hydrophobic surface: 260.792	Hydrophilic surface: 222.043

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.