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ASINEX-ZINC04561079

MMsINC code: MMs00352533

Type: Tautomer
Formula: C₂₀H₂₃N₅O₃

SMILES:

O=C(Nc1ccccc1)C(=O)NN\C(=C\C(=O)Nc1ccc(N(C)C)cc1)\C

InChI:

InChI=1/C20H23N5O3/c1-14(13-18(26)21-16-9-11-17(12-10-16)25(2)3)23-24-20(28)19(27)22-15-7-5-4-6-8-15/h4-13,23H,1-3H3,(H,21,26)(H,22,27)(H,24,28)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.331 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.436 g/mol	logS: -3.9594	SlogP: 1.8544	Reactive groups: 0

Topological Properties
Globularity: 0.0153743	Sterimol/B1: 2.08784	Sterimol/B2: 2.27947	Sterimol/B3: 3.89139
Sterimol/B4: 8.63661	Sterimol/L: 22.1453

Surface and Volume Properties
Accessible surface: 692.437	Positive charged surface: 446.092	Negative charged surface: 246.345	Volume: 365.5
Hydrophobic surface: 545.219	Hydrophilic surface: 147.218

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs00352530
ASINEX-ZINC04561079