MMsINC Database Search


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MMsINC code: MMs00321846

Type: Neutral
Formula: C₂₀H₂₃N₅O₂

SMILES:

O=C1N(CC=C)C(=O)N(c2nc3n(c12)CC(CN3c1ccccc1C)C)C

InChI:

InChI=1/C20H23N5O2/c1-5-10-23-18(26)16-17(22(4)20(23)27)21-19-24(11-13(2)12-25(16)19)15-9-7-6-8-14(15)3/h5-9,13H,1,10-12H2,2-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3575 kcal/mol

Physical Properties
Molecular Weight: 365.437 g/mol	logS: -4.25042	SlogP: 3.44372	Reactive groups: 0

Topological Properties
Globularity: 0.111195	Sterimol/B1: 2.27225	Sterimol/B2: 5.23002	Sterimol/B3: 5.98935
Sterimol/B4: 6.35024	Sterimol/L: 15.9648

Surface and Volume Properties
Accessible surface: 623.953	Positive charged surface: 421.056	Negative charged surface: 202.897	Volume: 352
Hydrophobic surface: 464.812	Hydrophilic surface: 159.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.