MMsINC Database Search


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MMsINC code: MMs03678579

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

Oc1[nH]c2c(cccc2)c1N=Nc1ccc(O)cc1

InChI:

InChI=1/C14H11N3O2/c18-10-7-5-9(6-8-10)16-17-13-11-3-1-2-4-12(11)15-14(13)19/h1-8,15,18-19H/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7095 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -3.15494	SlogP: 3.9945	Reactive groups: 0

Topological Properties
Globularity: 0.00295541	Sterimol/B1: 2.18271	Sterimol/B2: 2.24373	Sterimol/B3: 2.54111
Sterimol/B4: 6.74333	Sterimol/L: 15.5559

Surface and Volume Properties
Accessible surface: 479.532	Positive charged surface: 261.302	Negative charged surface: 212.387	Volume: 234.625
Hydrophobic surface: 360.863	Hydrophilic surface: 118.669

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.