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MMsINC code: MMs01394203

Type: Neutral
Formula: C₂₀H₁₉N₇O

SMILES:

O(Cc1nc(nc(n1)N)Nc1ccccc1CC)c1ncnc2c1cccc2

InChI:

InChI=1/C20H19N7O/c1-2-13-7-3-5-9-15(13)24-20-26-17(25-19(21)27-20)11-28-18-14-8-4-6-10-16(14)22-12-23-18/h3-10,12H,2,11H2,1H3,(H3,21,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6385 kcal/mol

Physical Properties
Molecular Weight: 373.42 g/mol	logS: -6.38147	SlogP: 3.54837	Reactive groups: 0

Topological Properties
Globularity: 0.0831215	Sterimol/B1: 2.49979	Sterimol/B2: 3.54419	Sterimol/B3: 5.89397
Sterimol/B4: 8.93188	Sterimol/L: 18.6269

Surface and Volume Properties
Accessible surface: 656.562	Positive charged surface: 437.71	Negative charged surface: 213.572	Volume: 351.625
Hydrophobic surface: 429.194	Hydrophilic surface: 227.368

Pharmacophoric Properties
Hydrogen bond donors: 2	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.