MMsINC Database Search


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

MMsINC code: MMs03215496

Type: Neutral
Formula: C₁₅H₁₄N₄O₄

SMILES:

O(N(OC(=O)C)c1cnc2n3c(nc2c1C)C=CC=C3)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.69 kcal/mol

Physical Properties
Molecular Weight: 314.301 g/mol	logS: -3.13439	SlogP: 1.99982	Reactive groups: 0

Topological Properties
Globularity: 0.102083	Sterimol/B1: 2.41663	Sterimol/B2: 3.66934	Sterimol/B3: 5.42933
Sterimol/B4: 6.92019	Sterimol/L: 14.9341

Surface and Volume Properties
Accessible surface: 544.06	Positive charged surface: 318.643	Negative charged surface: 225.417	Volume: 277.25
Hydrophobic surface: 446.879	Hydrophilic surface: 97.181

Pharmacophoric Properties
Hydrogen bond donors: 0	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.