MMsINC Database Search


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MMsINC code: MMs02795856

Type: Ionized
Formula: C₁₅H₁₁N₄O₂-

SMILES:

O=C([O-])c1c2c(ncnc2NCc2cccnc2)ccc1

InChI:

InChI=1/C15H12N4O2/c20-15(21)11-4-1-5-12-13(11)14(19-9-18-12)17-8-10-3-2-6-16-7-10/h1-7,9H,8H2,(H,20,21)(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3343 kcal/mol

Physical Properties
Molecular Weight: 279.279 g/mol	logS: -2.98175	SlogP: 1.2668	Reactive groups: 0

Topological Properties
Globularity: 0.0430149	Sterimol/B1: 3.16634	Sterimol/B2: 3.27702	Sterimol/B3: 3.91191
Sterimol/B4: 6.63634	Sterimol/L: 14.6807

Surface and Volume Properties
Accessible surface: 478.882	Positive charged surface: 306.943	Negative charged surface: 166.529	Volume: 252.375
Hydrophobic surface: 323.625	Hydrophilic surface: 155.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02795855
PUBCHEM-ZINC01292943