MMsINC Database Search


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

MMsINC code: MMs01797593

Type: Ionized
Formula: C₁₉H₁₆N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)NC(C(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C19H17N3O4/c1-12(19(25)26)21-17(23)16(13-7-3-2-4-8-13)22-11-20-15-10-6-5-9-14(15)18(22)24/h2-12,16H,1H3,(H,21,23)(H,25,26)/p-1/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8294 kcal/mol

Physical Properties
Molecular Weight: 350.354 g/mol	logS: -4.50571	SlogP: 0.8936	Reactive groups: 0

Topological Properties
Globularity: 0.127729	Sterimol/B1: 2.16681	Sterimol/B2: 3.41077	Sterimol/B3: 3.91605
Sterimol/B4: 10.3517	Sterimol/L: 16.0234

Surface and Volume Properties
Accessible surface: 591.557	Positive charged surface: 305.675	Negative charged surface: 285.882	Volume: 324.25
Hydrophobic surface: 407.981	Hydrophilic surface: 183.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01797592
IBS-ZINC02160759