MMsINC Database Search


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MMsINC code: MMs00172887

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

o1c2c(nc1Nc1nc(C)c(cn1)C(=O)Nc1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0672 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -6.49885	SlogP: 4.23054	Reactive groups: 0

Topological Properties
Globularity: 0.00831021	Sterimol/B1: 2.56954	Sterimol/B2: 2.93028	Sterimol/B3: 3.74148
Sterimol/B4: 7.58005	Sterimol/L: 20.3038

Surface and Volume Properties
Accessible surface: 637.463	Positive charged surface: 401.738	Negative charged surface: 235.725	Volume: 335.375
Hydrophobic surface: 513.266	Hydrophilic surface: 124.197

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.