MMsINC Database Search


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MMsINC code: MMs02165167

Type: Ionized
Formula: C₁₄H₁₂N₃O₄-

SMILES:

O(C(=O)c1nccnc1C(=O)[O-])CCCc1ccncc1

InChI:

InChI=1/C14H13N3O4/c18-13(19)11-12(17-8-7-16-11)14(20)21-9-1-2-10-3-5-15-6-4-10/h3-8H,1-2,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5279 kcal/mol

Physical Properties
Molecular Weight: 286.267 g/mol	logS: -0.55902	SlogP: 0.02467	Reactive groups: 0

Topological Properties
Globularity: 0.0848039	Sterimol/B1: 3.14787	Sterimol/B2: 3.91271	Sterimol/B3: 4.82106
Sterimol/B4: 5.39447	Sterimol/L: 15.6604

Surface and Volume Properties
Accessible surface: 524.858	Positive charged surface: 347.727	Negative charged surface: 177.131	Volume: 256.5
Hydrophobic surface: 356.961	Hydrophilic surface: 167.897

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:

MMs02165166
MAYBRIDGE-ZINC04307737