MMsINC Database Search


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MMsINC code: MMs01222415

Type: Ionized
Formula: C₁₅H₁₂N₃O₄-

SMILES:

O(CC(=O)[O-])c1ccccc1\C=N\NC(=O)c1ccncc1

InChI:

InChI=1/C15H13N3O4/c19-14(20)10-22-13-4-2-1-3-12(13)9-17-18-15(21)11-5-7-16-8-6-11/h1-9H,10H2,(H,18,21)(H,19,20)/p-1/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9086 kcal/mol

Physical Properties
Molecular Weight: 298.278 g/mol	logS: -2.58668	SlogP: -0.0258	Reactive groups: 0

Topological Properties
Globularity: 0.0172389	Sterimol/B1: 2.52261	Sterimol/B2: 2.55778	Sterimol/B3: 3.38776
Sterimol/B4: 8.8315	Sterimol/L: 15.7968

Surface and Volume Properties
Accessible surface: 552.045	Positive charged surface: 320.565	Negative charged surface: 231.479	Volume: 272.375
Hydrophobic surface: 356.818	Hydrophilic surface: 195.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01222414
ENAMINE-ZINC00043420