MMsINC Database Search


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MMsINC code: MMs01332416

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

O(C(=O)c1c2c(nc(c1)-c1ccc(cc1)C#N)n(nc2C)CCC#N)CC

InChI:

InChI=1/C20H17N5O2/c1-3-27-20(26)16-11-17(15-7-5-14(12-22)6-8-15)23-19-18(16)13(2)24-25(19)10-4-9-21/h5-8,11H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4922 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -5.56826	SlogP: 3.63519	Reactive groups: 0

Topological Properties
Globularity: 0.0505815	Sterimol/B1: 2.52081	Sterimol/B2: 4.10269	Sterimol/B3: 5.29253
Sterimol/B4: 9.55103	Sterimol/L: 15.0837

Surface and Volume Properties
Accessible surface: 647.042	Positive charged surface: 385.013	Negative charged surface: 251.274	Volume: 341.125
Hydrophobic surface: 418.245	Hydrophilic surface: 228.797

Pharmacophoric Properties
Hydrogen bond donors: 0	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.