MMsINC Database Search


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MMsINC code: MMs02740554

Type: Ionized
Formula: C₁₅H₁₀N₃O₄-

SMILES:

o1c(nnc1-c1ccncc1)-c1ccc(OCC(=O)[O-])cc1

InChI:

InChI=1/C15H11N3O4/c19-13(20)9-21-12-3-1-10(2-4-12)14-17-18-15(22-14)11-5-7-16-8-6-11/h1-8H,9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4819 kcal/mol

Physical Properties
Molecular Weight: 296.262 g/mol	logS: -5.0861	SlogP: 0.9273	Reactive groups: 0

Topological Properties
Globularity: 0.00677899	Sterimol/B1: 2.52033	Sterimol/B2: 2.94515	Sterimol/B3: 2.96095
Sterimol/B4: 6.68677	Sterimol/L: 18.132

Surface and Volume Properties
Accessible surface: 524.809	Positive charged surface: 285.152	Negative charged surface: 239.657	Volume: 263.5
Hydrophobic surface: 334.152	Hydrophilic surface: 190.657

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:

MMs02740553
PUBCHEM-ZINC00874680