MMsINC Database Search


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

MMsINC code: MMs00478123

Type: Ionized
Formula: C₁₄H₁₄N₃O₅-

SMILES:

O=C1N(C)C(C(C(=O)[O-])=C(N1C)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H15N3O5/c1-8-11(13(18)19)12(16(3)14(20)15(8)2)9-5-4-6-10(7-9)17(21)22/h4-7,12H,1-3H3,(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7009 kcal/mol

Physical Properties
Molecular Weight: 304.282 g/mol	logS: -2.94393	SlogP: 0.7525	Reactive groups: 0

Topological Properties
Globularity: 0.206817	Sterimol/B1: 2.86932	Sterimol/B2: 4.13617	Sterimol/B3: 4.61295
Sterimol/B4: 7.12502	Sterimol/L: 13.8657

Surface and Volume Properties
Accessible surface: 490.277	Positive charged surface: 264.41	Negative charged surface: 225.866	Volume: 266.625
Hydrophobic surface: 307.718	Hydrophilic surface: 182.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs00478122
AURORAFEINCHEMIE-ZINC06665827