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MMsINC code: MMs00841407

Type: Ionized
Formula: C₁₅H₁₅N₂O₃-

SMILES:

O=C(NCc1ccncc1)C1C2CC(C=C2)C1C(=O)[O-]

InChI:

InChI=1/C15H16N2O3/c18-14(17-8-9-3-5-16-6-4-9)12-10-1-2-11(7-10)13(12)15(19)20/h1-6,10-13H,7-8H2,(H,17,18)(H,19,20)/p-1/t10-,11+,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3204 kcal/mol

Physical Properties
Molecular Weight: 271.296 g/mol	logS: -0.8738	SlogP: 0.1524	Reactive groups: 0

Topological Properties
Globularity: 0.0794114	Sterimol/B1: 2.75302	Sterimol/B2: 3.94842	Sterimol/B3: 4.31315
Sterimol/B4: 5.12218	Sterimol/L: 13.8682

Surface and Volume Properties
Accessible surface: 470.112	Positive charged surface: 316.72	Negative charged surface: 153.392	Volume: 254.125
Hydrophobic surface: 326.335	Hydrophilic surface: 143.777

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:

MMs00841406
CHEMDIV-ZINC00214511