MMsINC Database Search


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MMsINC code: MMs01960834

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

O1CCOc2c1cc(Nc1ncnc3n(ncc13)-c1ccc(cc1)C)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.51 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -5.70793	SlogP: 3.63872	Reactive groups: 0

Topological Properties
Globularity: 0.0222474	Sterimol/B1: 2.99097	Sterimol/B2: 3.06835	Sterimol/B3: 3.32119
Sterimol/B4: 6.21611	Sterimol/L: 19.8988

Surface and Volume Properties
Accessible surface: 616.742	Positive charged surface: 427.566	Negative charged surface: 183.226	Volume: 335.25
Hydrophobic surface: 521.647	Hydrophilic surface: 95.095

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.