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IBS-ZINC01763746

MMsINC code: MMs01773278

Type: Tautomer
Formula: C₂₀H₂₁N₅O₂

SMILES:

O(CCCC)c1ccccc1-c1n[nH]c(c1)C(=O)N\N=C/c1cccnc1

InChI:

InChI=1/C20H21N5O2/c1-2-3-11-27-19-9-5-4-8-16(19)17-12-18(24-23-17)20(26)25-22-14-15-7-6-10-21-13-15/h4-10,12-14H,2-3,11H2,1H3,(H,23,24)(H,25,26)/b22-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.138 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -4.35873	SlogP: 3.4145	Reactive groups: 0

Topological Properties
Globularity: 0.0223651	Sterimol/B1: 2.18822	Sterimol/B2: 2.42848	Sterimol/B3: 3.59006
Sterimol/B4: 11.2967	Sterimol/L: 16.43

Surface and Volume Properties
Accessible surface: 658.027	Positive charged surface: 441.365	Negative charged surface: 216.662	Volume: 353
Hydrophobic surface: 489.599	Hydrophilic surface: 168.428

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs01773277
IBS-ZINC01763746