MMsINC Database Search


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

MMsINC code: MMs03033674

Type: Neutral
Formula: C₁₅H₁₄N₄O₄

SMILES:

O=C1NC(=O)N=C2N(c3cc(C)c(cc3N=C12)C)COC(=O)C

InChI:

InChI=1/C15H14N4O4/c1-7-4-10-11(5-8(7)2)19(6-23-9(3)20)13-12(16-10)14(21)18-15(22)17-13/h4-5H,6H2,1-3H3,(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0827 kcal/mol

Physical Properties
Molecular Weight: 314.301 g/mol	logS: -4.01378	SlogP: 1.36484	Reactive groups: 0

Topological Properties
Globularity: 0.110912	Sterimol/B1: 3.05792	Sterimol/B2: 4.31674	Sterimol/B3: 4.60269
Sterimol/B4: 7.3186	Sterimol/L: 13.5964

Surface and Volume Properties
Accessible surface: 520.303	Positive charged surface: 310.283	Negative charged surface: 210.02	Volume: 273.5
Hydrophobic surface: 318.391	Hydrophilic surface: 201.912

Pharmacophoric Properties
Hydrogen bond donors: 1	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.