MMsINC Database Search


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MMsINC code: MMs03106277

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

O(C)c1cc(ccc1)CN1c2nc(ncc2N=CC1=O)Nc1ccccc1

InChI:

InChI=1/C20H17N5O2/c1-27-16-9-5-6-14(10-16)13-25-18(26)12-21-17-11-22-20(24-19(17)25)23-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2195 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -5.04112	SlogP: 3.7443	Reactive groups: 0

Topological Properties
Globularity: 0.0515761	Sterimol/B1: 2.42763	Sterimol/B2: 3.10636	Sterimol/B3: 4.80927
Sterimol/B4: 7.99905	Sterimol/L: 18.248

Surface and Volume Properties
Accessible surface: 607.206	Positive charged surface: 417.374	Negative charged surface: 189.832	Volume: 336
Hydrophobic surface: 477.737	Hydrophilic surface: 129.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.