MMsINC Database Search


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

MMsINC code: MMs00856151

Type: Ionized
Formula: C₁₉H₁₃N₄O₄-

SMILES:

O(C(=O)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C(=O)[O-])cccc3)C

InChI:

InChI=1/C19H14N4O4/c1-27-19(26)14-15-17(22-13-5-3-2-4-12(13)21-15)23(16(14)20)11-8-6-10(7-9-11)18(24)25/h2-9H,20H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.832 kcal/mol

Physical Properties
Molecular Weight: 361.337 g/mol	logS: -5.01399	SlogP: 1.306	Reactive groups: 0

Topological Properties
Globularity: 0.0263938	Sterimol/B1: 2.40422	Sterimol/B2: 2.71685	Sterimol/B3: 2.86384
Sterimol/B4: 12.1533	Sterimol/L: 15.1616

Surface and Volume Properties
Accessible surface: 583.756	Positive charged surface: 325.205	Negative charged surface: 258.551	Volume: 317.125
Hydrophobic surface: 387.109	Hydrophilic surface: 196.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00856150
CHEMDIV-ZINC00636262