MMsINC Database Search


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

MMsINC code: MMs00763589

Type: Ionized
Formula: C₁₄H₁₃N₂O₃-

SMILES:

O=C(Nc1cccnc1)C1C2CC(C=C2)C1C(=O)[O-]

InChI:

InChI=1/C14H14N2O3/c17-13(16-10-2-1-5-15-7-10)11-8-3-4-9(6-8)12(11)14(18)19/h1-5,7-9,11-12H,6H2,(H,16,17)(H,18,19)/p-1/t8-,9+,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8194 kcal/mol

Physical Properties
Molecular Weight: 257.269 g/mol	logS: -0.92976	SlogP: 0.2083	Reactive groups: 0

Topological Properties
Globularity: 0.0866083	Sterimol/B1: 2.80385	Sterimol/B2: 3.58261	Sterimol/B3: 3.87994
Sterimol/B4: 5.77299	Sterimol/L: 13.7504

Surface and Volume Properties
Accessible surface: 445.596	Positive charged surface: 293.314	Negative charged surface: 152.281	Volume: 235.5
Hydrophobic surface: 317.405	Hydrophilic surface: 128.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs00763588
CHEMBRIDGE-ZINC04151095