MMsINC Database Search


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MMsINC code: MMs02796177

Type: Ionized
Formula: C₁₅H₈N₅O₂-

SMILES:

O=C([O-])c1cc2ncnc(-n3nnc4c3cccc4)c2cc1

InChI:

InChI=1/C15H9N5O2/c21-15(22)9-5-6-10-12(7-9)16-8-17-14(10)20-13-4-2-1-3-11(13)18-19-20/h1-8H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2582 kcal/mol

Physical Properties
Molecular Weight: 290.262 g/mol	logS: -4.16518	SlogP: 0.7272	Reactive groups: 0

Topological Properties
Globularity: 1.33303e-07	Sterimol/B1: 2.09785	Sterimol/B2: 2.09946	Sterimol/B3: 3.84324
Sterimol/B4: 5.58328	Sterimol/L: 16.0468

Surface and Volume Properties
Accessible surface: 480.301	Positive charged surface: 221.413	Negative charged surface: 253.483	Volume: 253
Hydrophobic surface: 277.502	Hydrophilic surface: 202.799

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:

MMs02796176
PUBCHEM-ZINC01293346