MMsINC Database Search


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MMsINC code: MMs01730404

Type: Ionized
Formula: C₁₃H₁₀N₅O₂-

SMILES:

O=C([O-])c1ccc(cc1)CNc1ncnc2[nH]cnc12

InChI:

InChI=1/C13H11N5O2/c19-13(20)9-3-1-8(2-4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H,19,20)(H2,14,15,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5375 kcal/mol

Physical Properties
Molecular Weight: 268.256 g/mol	logS: -3.57741	SlogP: 0.5949	Reactive groups: 0

Topological Properties
Globularity: 0.0693238	Sterimol/B1: 2.43613	Sterimol/B2: 4.06687	Sterimol/B3: 4.84864
Sterimol/B4: 5.32787	Sterimol/L: 15.4055

Surface and Volume Properties
Accessible surface: 483.884	Positive charged surface: 307.056	Negative charged surface: 176.828	Volume: 238.125
Hydrophobic surface: 257.006	Hydrophilic surface: 226.878

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs01730403
IBS-ZINC00126852