MMsINC Database Search


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MMsINC code: MMs02305698

Type: Ionized
Formula: C₁₂H₈N₅O₂-

SMILES:

O=C([O-])c1ccc(Nc2ncnc3[nH]cnc23)cc1

InChI:

InChI=1/C12H9N5O2/c18-12(19)7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,18,19)(H2,13,14,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7539 kcal/mol

Physical Properties
Molecular Weight: 254.229 g/mol	logS: -3.63337	SlogP: 0.46	Reactive groups: 0

Topological Properties
Globularity: 0.00123005	Sterimol/B1: 2.16832	Sterimol/B2: 2.3382	Sterimol/B3: 2.69663
Sterimol/B4: 6.1433	Sterimol/L: 15.066

Surface and Volume Properties
Accessible surface: 448.56	Positive charged surface: 275.137	Negative charged surface: 173.423	Volume: 222.125
Hydrophobic surface: 232.149	Hydrophilic surface: 216.411

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:

MMs02305697
NCID-ZINC01669634