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MMsINC code: MMs01712757

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1-c1ccccc1)cccc2)Cn1nc(cc1C)C

InChI:

InChI=1/C22H21N5O/c1-15-12-16(2)27(26-15)14-21(28)25-23-13-19-18-10-6-7-11-20(18)24-22(19)17-8-4-3-5-9-17/h3-13,24H,14H2,1-2H3,(H,25,28)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8277 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -5.2065	SlogP: 4.06494	Reactive groups: 0

Topological Properties
Globularity: 0.0608636	Sterimol/B1: 2.40528	Sterimol/B2: 6.19714	Sterimol/B3: 6.41839
Sterimol/B4: 6.84428	Sterimol/L: 18.1668

Surface and Volume Properties
Accessible surface: 682.187	Positive charged surface: 400.664	Negative charged surface: 275.832	Volume: 369.75
Hydrophobic surface: 574.747	Hydrophilic surface: 107.44

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.