MMsINC Database Search


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

MMsINC code: MMs00862991

Type: Ionized
Formula: C₂₀H₁₅N₄O₄-

SMILES:

O=C1N=C2N(N=C1CCC(=O)[O-])c1c(N2CC(=O)c2ccccc2)cccc1

InChI:

InChI=1/C20H16N4O4/c25-17(13-6-2-1-3-7-13)12-23-15-8-4-5-9-16(15)24-20(23)21-19(28)14(22-24)10-11-18(26)27/h1-9H,10-12H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.427 kcal/mol

Physical Properties
Molecular Weight: 375.364 g/mol	logS: -4.68291	SlogP: 0.9782	Reactive groups: 0

Topological Properties
Globularity: 0.0568152	Sterimol/B1: 3.08234	Sterimol/B2: 3.56449	Sterimol/B3: 3.79236
Sterimol/B4: 8.51674	Sterimol/L: 18.6534

Surface and Volume Properties
Accessible surface: 629.424	Positive charged surface: 328.993	Negative charged surface: 300.432	Volume: 338.125
Hydrophobic surface: 423.776	Hydrophilic surface: 205.648

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

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:

MMs00862990
CHEMDIV-ZINC01117084