MMsINC Database Search


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MMsINC code: MMs03249810

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

Oc1ccc(N=Nc2ccccc2)cc1\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C19H15N5O2/c25-18-9-8-17(23-22-16-6-2-1-3-7-16)11-15(18)13-21-24-19(26)14-5-4-10-20-12-14/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)=117.476 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -3.81086	SlogP: 3.9665	Reactive groups: 0

Topological Properties
Globularity: 0.000529023	Sterimol/B1: 2.11153	Sterimol/B2: 2.19381	Sterimol/B3: 3.2636
Sterimol/B4: 6.73681	Sterimol/L: 21.6196

Surface and Volume Properties
Accessible surface: 632.368	Positive charged surface: 379.305	Negative charged surface: 253.063	Volume: 324.125
Hydrophobic surface: 511.754	Hydrophilic surface: 120.614

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.