MMsINC Database Search


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MMsINC code: MMs00734648

Type: Neutral
Formula: C₂₀H₁₇N₅O₃

SMILES:

o1cccc1C(=O)n1nc(nc1NCc1ccc(OC)cc1)-c1cccnc1

InChI:

InChI=1/C20H17N5O3/c1-27-16-8-6-14(7-9-16)12-22-20-23-18(15-4-2-10-21-13-15)24-25(20)19(26)17-5-3-11-28-17/h2-11,13H,12H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6052 kcal/mol

Physical Properties
Molecular Weight: 375.388 g/mol	logS: -5.42817	SlogP: 3.5087	Reactive groups: 0

Topological Properties
Globularity: 0.0359083	Sterimol/B1: 2.58812	Sterimol/B2: 4.77558	Sterimol/B3: 6.17623
Sterimol/B4: 7.56658	Sterimol/L: 18.8521

Surface and Volume Properties
Accessible surface: 662.638	Positive charged surface: 433.221	Negative charged surface: 229.417	Volume: 346.5
Hydrophobic surface: 553.466	Hydrophilic surface: 109.172

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.