MMsINC Database Search


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MMsINC code: MMs03241873

Type: Neutral
Formula: C₂₀H₁₅N₅O₂

SMILES:

O=C1N(C(=O)C(Nc2ccncc2)=C1Nc1ccncc1)c1ccccc1

InChI:

InChI=1/C20H15N5O2/c26-19-17(23-14-6-10-21-11-7-14)18(24-15-8-12-22-13-9-15)20(27)25(19)16-4-2-1-3-5-16/h1-13H,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.345 kcal/mol

Physical Properties
Molecular Weight: 357.373 g/mol	logS: -3.31937	SlogP: 2.7856	Reactive groups: 1

Topological Properties
Globularity: 0.139236	Sterimol/B1: 3.69271	Sterimol/B2: 4.04676	Sterimol/B3: 6.50926
Sterimol/B4: 6.50986	Sterimol/L: 13.8233

Surface and Volume Properties
Accessible surface: 593.63	Positive charged surface: 393.694	Negative charged surface: 199.936	Volume: 330.125
Hydrophobic surface: 482.219	Hydrophilic surface: 111.411

Pharmacophoric Properties
Hydrogen bond donors: 2	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.