MMsINC Database Search


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

MMsINC code: MMs03191288

Type: Neutral
Formula: C₁₅H₁₃N₃O₄

SMILES:

O(\N=C(\N)/c1ccc(cc1)C)C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H13N3O4/c1-10-5-7-11(8-6-10)14(16)17-22-15(19)12-3-2-4-13(9-12)18(20)21/h2-9H,1H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.135 kcal/mol

Physical Properties
Molecular Weight: 299.286 g/mol	logS: -5.19238	SlogP: 2.38052	Reactive groups: 0

Topological Properties
Globularity: 0.00209694	Sterimol/B1: 2.10436	Sterimol/B2: 2.51231	Sterimol/B3: 3.73045
Sterimol/B4: 5.16753	Sterimol/L: 18.4605

Surface and Volume Properties
Accessible surface: 536.101	Positive charged surface: 254.776	Negative charged surface: 281.325	Volume: 269.5
Hydrophobic surface: 352.567	Hydrophilic surface: 183.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.