MMsINC Database Search


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MMsINC code: MMs01901745

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

O(C)c1ccc(cc1)-c1nc(nc(c1)C#N)N\N=C(\C)/c1ccccc1O

InChI:

InChI=1/C20H17N5O2/c1-13(17-5-3-4-6-19(17)26)24-25-20-22-15(12-21)11-18(23-20)14-7-9-16(27-2)10-8-14/h3-11,26H,1-2H3,(H,22,23,25)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.546 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -5.40513	SlogP: 3.56558	Reactive groups: 0

Topological Properties
Globularity: 0.00333259	Sterimol/B1: 1.98524	Sterimol/B2: 2.37713	Sterimol/B3: 2.50741
Sterimol/B4: 9.35641	Sterimol/L: 20.8668

Surface and Volume Properties
Accessible surface: 633.791	Positive charged surface: 382.163	Negative charged surface: 246.318	Volume: 342.375
Hydrophobic surface: 452.186	Hydrophilic surface: 181.605

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.