MMsINC Database Search


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

MMsINC code: MMs01965921

Type: Ionized
Formula: C₁₆H₁₂N₃O₄-

SMILES:

O=C([O-])C(Nc1ccc([N+](=O)[O-])cc1C#N)Cc1ccccc1

InChI:

InChI=1/C16H13N3O4/c17-10-12-9-13(19(22)23)6-7-14(12)18-15(16(20)21)8-11-4-2-1-3-5-11/h1-7,9,15,18H,8H2,(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.16 kcal/mol

Physical Properties
Molecular Weight: 310.289 g/mol	logS: -4.40816	SlogP: 1.23955	Reactive groups: 0

Topological Properties
Globularity: 0.210308	Sterimol/B1: 2.44071	Sterimol/B2: 3.12922	Sterimol/B3: 6.13623
Sterimol/B4: 8.06768	Sterimol/L: 13.4587

Surface and Volume Properties
Accessible surface: 526.175	Positive charged surface: 218.841	Negative charged surface: 307.335	Volume: 279.75
Hydrophobic surface: 298.276	Hydrophilic surface: 227.899

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01965920
IBS-ZINC06671795