MMsINC Database Search


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MMsINC code: MMs03013393

Type: Ionized
Formula: C₁₆H₁₀N₃O₂-

SMILES:

O=C([O-])c1cc2nc3c4c(n(c3nc2cc1)C)cccc4

InChI:

InChI=1/C16H11N3O2/c1-19-13-5-3-2-4-10(13)14-15(19)18-11-7-6-9(16(20)21)8-12(11)17-14/h2-8H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8506 kcal/mol

Physical Properties
Molecular Weight: 276.275 g/mol	logS: -4.62294	SlogP: 1.9974	Reactive groups: 0

Topological Properties
Globularity: 0.00423692	Sterimol/B1: 2.13472	Sterimol/B2: 2.38245	Sterimol/B3: 2.38502
Sterimol/B4: 7.39039	Sterimol/L: 15.6324

Surface and Volume Properties
Accessible surface: 480.927	Positive charged surface: 262.474	Negative charged surface: 212.893	Volume: 251
Hydrophobic surface: 349.086	Hydrophilic surface: 131.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03013392
PUBCHEM-ZINC03406306