MMsINC Database Search


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

MMsINC code: MMs01011444

Type: Ionized
Formula: C₂₀H₁₁N₃O₄-2

SMILES:

O=C([O-])c1c2c([nH]nc2-c2ccccc2)nc(c1)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C20H13N3O4/c24-19(25)13-8-6-11(7-9-13)15-10-14(20(26)27)16-17(22-23-18(16)21-15)12-4-2-1-3-5-12/h1-10H,(H,24,25)(H,26,27)(H,21,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.852 kcal/mol

Physical Properties
Molecular Weight: 357.325 g/mol	logS: -6.89658	SlogP: 1.0189	Reactive groups: 0

Topological Properties
Globularity: 0.0327406	Sterimol/B1: 3.08945	Sterimol/B2: 3.40947	Sterimol/B3: 4.37559
Sterimol/B4: 5.35871	Sterimol/L: 18.6982

Surface and Volume Properties
Accessible surface: 572.016	Positive charged surface: 258.811	Negative charged surface: 304.05	Volume: 316.125
Hydrophobic surface: 343.464	Hydrophilic surface: 228.552

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs01011442
CHEMDIV-ZINC06748999