MMsINC Database Search


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

MMsINC code: MMs01965920

Type: Neutral
Formula: C₁₆H₁₃N₃O₄

SMILES:

OC(=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)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.531 kcal/mol

Physical Properties
Molecular Weight: 311.297 g/mol	logS: -4.14771	SlogP: 2.57425	Reactive groups: 0

Topological Properties
Globularity: 0.224457	Sterimol/B1: 2.45463	Sterimol/B2: 3.31613	Sterimol/B3: 6.12519
Sterimol/B4: 8.65047	Sterimol/L: 13.3109

Surface and Volume Properties
Accessible surface: 528.629	Positive charged surface: 239.663	Negative charged surface: 288.966	Volume: 280.75
Hydrophobic surface: 296.212	Hydrophilic surface: 232.417

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01965921
IBS-ZINC06671795