MMsINC Database Search


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MMsINC code: MMs00824654

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

Oc1ccc(N=Nc2ccccc2)cc1\C=N\NC(=O)c1ncccc1

InChI:

InChI=1/C19H15N5O2/c25-18-10-9-16(23-22-15-6-2-1-3-7-15)12-14(18)13-21-24-19(26)17-8-4-5-11-20-17/h1-13,25H,(H,24,26)/b21-13+,23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.413 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -3.96378	SlogP: 3.9665	Reactive groups: 0

Topological Properties
Globularity: 0.000521987	Sterimol/B1: 2.11133	Sterimol/B2: 2.19145	Sterimol/B3: 3.25376
Sterimol/B4: 6.7952	Sterimol/L: 21.6158

Surface and Volume Properties
Accessible surface: 638.508	Positive charged surface: 376.663	Negative charged surface: 261.844	Volume: 325.125
Hydrophobic surface: 514.495	Hydrophilic surface: 124.013

Pharmacophoric Properties
Hydrogen bond donors: 2	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.