MMsINC Database Search


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MMsINC code: MMs03217305

Type: Ionized
Formula: C₁₁H₇N₆O₂-

SMILES:

O=C([O-])c1ccc(-n2nnc3c2ncnc3N)cc1

InChI:

InChI=1/C11H8N6O2/c12-9-8-10(14-5-13-9)17(16-15-8)7-3-1-6(2-4-7)11(18)19/h1-5H,(H,18,19)(H2,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4952 kcal/mol

Physical Properties
Molecular Weight: 255.217 g/mol	logS: -2.80388	SlogP: -0.8438	Reactive groups: 0

Topological Properties
Globularity: 1.60605e-07	Sterimol/B1: 2.09787	Sterimol/B2: 2.09926	Sterimol/B3: 2.77017
Sterimol/B4: 5.81972	Sterimol/L: 15.0345

Surface and Volume Properties
Accessible surface: 438.005	Positive charged surface: 221.517	Negative charged surface: 216.488	Volume: 214.375
Hydrophobic surface: 166.409	Hydrophilic surface: 271.596

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03217304
PUBCHEM-ZINC05161839