MMsINC Database Search


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MMsINC code: MMs03791975

Type: Neutral
Formula: C₂₀H₁₅N₅O₂

SMILES:

Oc1ccc2c(cccc2)c1\C=N\C(=N/c1nc(O)c2c(n1)cccc2)\N

InChI:

InChI=1/C20H15N5O2/c21-19(25-20-23-16-8-4-3-7-14(16)18(27)24-20)22-11-15-13-6-2-1-5-12(13)9-10-17(15)26/h1-11,26H,(H3,21,23,24,25,27)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8183 kcal/mol

Physical Properties
Molecular Weight: 357.373 g/mol	logS: -6.55543	SlogP: 3.2595	Reactive groups: 0

Topological Properties
Globularity: 0.0560107	Sterimol/B1: 2.69929	Sterimol/B2: 4.24808	Sterimol/B3: 4.80899
Sterimol/B4: 7.46543	Sterimol/L: 18.4581

Surface and Volume Properties
Accessible surface: 614.336	Positive charged surface: 345.094	Negative charged surface: 252.97	Volume: 327.75
Hydrophobic surface: 401.784	Hydrophilic surface: 212.552

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.