MMsINC Database Search


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

MMsINC code: MMs00357311

Type: Neutral
Formula: C₁₅H₁₀N₄O₄

SMILES:

O1c2c(C=C(C(=O)Nc3ncccc3)C1=N)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C15H10N4O4/c16-14-11(15(20)18-13-3-1-2-6-17-13)8-9-7-10(19(21)22)4-5-12(9)23-14/h1-8,16H,(H,17,18,20)/b16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.727 kcal/mol

Physical Properties
Molecular Weight: 310.269 g/mol	logS: -4.82113	SlogP: 2.38157	Reactive groups: 0

Topological Properties
Globularity: 0.00363774	Sterimol/B1: 2.39963	Sterimol/B2: 2.59189	Sterimol/B3: 4.03342
Sterimol/B4: 4.99974	Sterimol/L: 17.6891

Surface and Volume Properties
Accessible surface: 515.345	Positive charged surface: 268.191	Negative charged surface: 247.154	Volume: 262.75
Hydrophobic surface: 319.979	Hydrophilic surface: 195.366

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.